Cas no 773873-24-8 (1H-Pyrrole-2-carboxylicacid, 1-(2-cyanoethyl)-)
773873-24-8 structure
Product Name:1H-Pyrrole-2-carboxylicacid, 1-(2-cyanoethyl)-
CAS No:773873-24-8
MF:C8H8N2O2
MW:164.161321640015
CID:552275
PubChem ID:45082515
Update Time:2025-04-19
1H-Pyrrole-2-carboxylicacid, 1-(2-cyanoethyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrrole-2-carboxylicacid, 1-(2-cyanoethyl)-
- 1H-Pyrrole-2-carboxylicacid,1-(2-cyanoethyl)-(9CI)
- 1-(2-cyanoethyl)pyrrole-2-carboxylic acid
- 773873-24-8
- 1-(2-Cyanoethyl)-1H-pyrrole-2-carboxylic acid
- AKOS006293004
- DTXSID60665275
-
- Inchi： 1S/C8H8N2O2/c9-4-2-6-10-5-1-3-7(10)8(11)12/h1,3,5H,2,6H2,(H,11,12)
- InChI Key： OTNGGUJKLKAPAU-UHFFFAOYSA-N
- SMILES： OC(C1=CC=CN1CCC#N)=O
Computed Properties
- Exact Mass: 164.05864
- Monoisotopic Mass: 164.059
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 218
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 66A^2
- XLogP3: 0.1
Experimental Properties
- PSA: 66.02
1H-Pyrrole-2-carboxylicacid, 1-(2-cyanoethyl)- Related Literature
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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