Cas no 16168-91-5 (4-acetyl-1H-Pyrrole-2-carbonitrile)
16168-91-5 structure
Product Name:4-acetyl-1H-Pyrrole-2-carbonitrile
CAS No:16168-91-5
MF:C7H6N2O
MW:134.13534116745
CID:121462
PubChem ID:12415109
Update Time:2025-04-18
4-acetyl-1H-Pyrrole-2-carbonitrile Chemical and Physical Properties
Names and Identifiers
-
- 4-acetyl-1H-Pyrrole-2-carbonitrile
- 1H-Pyrrole-2-carbonitrile,4-acetyl-
- Pyrrole-2-carbonitrile, 4-acetyl- (8CI)
- 1H-Pyrrole-2-carbonitrile, 4-acetyl-
- SCHEMBL1075072
- AKOS006353407
- DTXSID10497205
- A1-01577
- 16168-91-5
-
- Inchi： 1S/C7H6N2O/c1-5(10)6-2-7(3-8)9-4-6/h2,4,9H,1H3
- InChI Key： HLFBERXRQZCZBY-UHFFFAOYSA-N
- SMILES： O=C(C)C1=CNC(C#N)=C1
Computed Properties
- Exact Mass: 133.04025
- Monoisotopic Mass: 134.048012819g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 1
- Complexity: 191
- 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
- XLogP3: 0.4
- Topological Polar Surface Area: 56.6?2
Experimental Properties
- PSA: 53.75
4-acetyl-1H-Pyrrole-2-carbonitrile Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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5. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
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