Cas no 108129-27-7 (1H-Pyrrole-3-carbonitrile,4-formyl-2,5-dimethyl-)
108129-27-7 structure
Product Name:1H-Pyrrole-3-carbonitrile,4-formyl-2,5-dimethyl-
CAS No:108129-27-7
MF:C8H8N2O
MW:148.16192150116
CID:127817
PubChem ID:121226566
Update Time:2025-04-18
1H-Pyrrole-3-carbonitrile,4-formyl-2,5-dimethyl- Chemical and Physical Properties
Names and Identifiers
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- 1H-Pyrrole-3-carbonitrile,4-formyl-2,5-dimethyl-
- Pyrrole-3-carboxaldehyde, 4-cyano-2,5-dimethyl- (6CI)
- 108129-27-7
- 4-Formyl-2,5-dimethyl-1H-pyrrole-3-carbonitrile
-
- Inchi: 1S/C8H8N2O/c1-5-7(3-9)8(4-11)6(2)10-5/h4,10H,1-2H3
- InChI Key: HVABUTHKMKBCGS-UHFFFAOYSA-N
- SMILES: O=CC1C(C#N)=C(C)NC=1C
Computed Properties
- Exact Mass: 148.064
- Monoisotopic Mass: 148.064
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 205
- 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: 56.6A^2
- XLogP3: 0.7
1H-Pyrrole-3-carbonitrile,4-formyl-2,5-dimethyl- Related Literature
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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Bo Wei,Zhenyu Liu,Chen Xie,Shu Yang,Wentao Tang,Aiwei Gu,Wing-Tak Wong,Ka-Leung Wong J. Mater. Chem. C, 2015,3, 12322-12327
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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