4-(2,5-Dihydro-1H-pyrrole-1-carbonyl)-3-methylbenzonitrile

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Basic information

CAS: 651045-04-4
Standard SMILES: Cc1cc(C#N)ccc1C(=O)N1CC=CC1
InChIKey: JHVQTVRFRZVNNR-UHFFFAOYSA-N
Molecular formula: C13H12N2O
Average molar mass: 212.25 g/mol
Monoisotopic mass: 212.09496301

Names & identifiers

Preferred name: 4-(2,5-Dihydro-1H-pyrrole-1-carbonyl)-3-methylbenzonitrile
IUPAC: 4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzonitrile

Names & synonyms

651045-04-44-(2,5-Dihydro-1H-pyrrole-1-carbonyl)-3-methylbenzonitrileSCHEMBL5100654DTXSID40626788JHVQTVRFRZVNNR-UHFFFAOYSA-N4-(2,5-dihydropyrrol-1-ylcarbonyl)-3-methylbenzonitrile

Database identifiers

CAS: 651045-04-4
PubChem CID: 22600482
DTXSID: DTXSID40626788

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 44.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 344

Related reactions

1 records

New reaction record

HRID 2053753As productuspto-grants-2008_02

Compound notes

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