76719-54-5 ((Cyclobutanetetrone)

快速询单

结构式：

CyclobutanetetroneMOL文件

CAS号：

76719-54-5

英文名称：

Cyclobutanetetrone

分子式：

C₄O₄

分子量：

112.04040145874

Cyclobutanetetrone(76719-54-5)名称与标识符

名称

英文别名：

Cyclobutanetetrone;3,4-bis(λ<sup>1</sup>-oxidanyl)cyclobut-3-ene-1,2-dione;76719-54-5;DTXSID10420518;

标识符

InChIKey：

KDAVZOLBYGNLGF-UHFFFAOYSA-N

Inchi：

1S/C4O4/c5-1-2(6)4(8)3(1)7

SMILES：

O=C1C(=C(C1=O)[O])[O] |^1:6,7|

Cyclobutanetetrone(76719-54-5)物化性质

计算特性

精确分子量 : 111.97965848g/mol
氢键供体数量 : 0
氢键受体数量 : 2
可旋转化学键数量 : 0
同位素质量 : 111.97965848g/mol
重原子数量 : 8
复杂度 : 141
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : -0.7
拓扑分子极性表面积 : 36.1Å²

Cyclobutanetetrone(76719-54-5)相关文献

1. Synthesis of bisquaraine dyes. Novel homologues of 1,2-squaraines bearing symmetrical and unsymmetrical structures
Yutaka Hyodo,Hiroyuki Nakazumi,Shigeyuki Yagi,Kazuhisa Nakai J. Chem. Soc. Perkin Trans. 1 2001 2823
2. Synthesis and structural characteristic of pyridine carboxylic acid adducts with squaric acid
Mateusz Go?dyn,Julia Skowronek,Anna Komasa,El?bieta Bartoszak-Adamska,Aneta Lewandowska,Zofia Dega-Szafran,Grzegorz Cofta CrystEngComm 2022 24 7821
3. Is squaric acid square? A combined X-ray and neutron diffraction study of 3,4-dihydroxycyclobut-3-ene-1,2-dione
Yu Wang,Galen D. Stucky,Jack M. Williams J. Chem. Soc. Perkin Trans. 2 1974 35
4. Assembly of two Zinc(ii)-squarate coordination polymers with noncovalent and covalent bonds derived from flexible ligands, 1,2-bis(4-pyridyl)ethane (dpe)
Chih-Chieh Wang,Wen-Chun Chung,Hui-Wun Lin,Shuen-Chieh Dai,Jia-Shiuan Shiu,Gene-Hsiang Lee,Hwo-Shuenn Sheu,William Lee CrystEngComm 2011 13 2130
5. Assembly of two Zinc(ii)-squarate coordination polymers with noncovalent and covalent bonds derived from flexible ligands, 1,2-bis(4-pyridyl)ethane (dpe)
Chih-Chieh Wang,Wen-Chun Chung,Hui-Wun Lin,Shuen-Chieh Dai,Jia-Shiuan Shiu,Gene-Hsiang Lee,Hwo-Shuenn Sheu,William Lee CrystEngComm 2011 13 2130
6. Synthesis and evaluation of 3′-[18F]fluorothymidine-5′-squaryl as a bioisostere of 3′-[18F]fluorothymidine-5′-monophosphate
D. Brickute,A. Beckley,L. Allott,M. Braga,C. Barnes,K. J. Thorley,E. O. Aboagye RSC Adv. 2021 11 12423
7. Syntheses, crystal structures and electronic properties of [Cu(bipym)(C4O4)(H2O)3]·2H2O and [Cu2(bipym)(C4O4)2(H2O)6](bipym = 2,2′-bipyrimidine)
Isabel Castro,Jorunn Sletten,Lisbeth K. Gl?rum,Juan Cano,Francesc Lloret,Juan Faus,Miguel Julve J. Chem. Soc. Dalton Trans. 1995 3207
8. Conversion of hydrogen-bonded manganese(II) and zinc(II) squarate (C4O4 2–) molecules, chains and sheets to three-dimensional cage networks
Omar M. Yaghi,Guangming Li,Thomas L. Groy 2–) molecules chains and sheets to three-dimensional cage networks. Omar M. Yaghi Guangming Li Thomas L. Groy J. Chem. Soc. Dalton Trans. 1995 727
9. Squaraine dyes in molecular recognition and self-assembly
Johnathan J. McEwen,Karl J. Wallace Chem. Commun. 2009 6339
10. New and unusual scaffolds in medicinal chemistry
Charles M. Marson Chem. Soc. Rev. 2011 40 5514

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76719-54-5 ((Cyclobutanetetrone)

Cyclobutanetetrone(76719-54-5)名称与标识符

名称

标识符

Cyclobutanetetrone(76719-54-5)物化性质

计算特性

Cyclobutanetetrone(76719-54-5)相关文献

目录