2-Propenoic acid, 3-[4-(acetylamino)phenyl]-2-cyano-, methyl ester

HCID 334147

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Basic information

CAS: 110233-69-7
Standard SMILES: COC(=O)C(C#N)=Cc1ccc(NC(C)=O)cc1
InChIKey: ZZKGGAYDHNIOPZ-UHFFFAOYSA-N
Molecular formula: C13H12N2O3
Average molar mass: 244.25 g/mol
Monoisotopic mass: 244.08479225

Names & identifiers

Preferred name: 2-Propenoic acid, 3-[4-(acetylamino)phenyl]-2-cyano-, methyl ester
IUPAC: methyl 3-(4-acetamidophenyl)-2-cyanoprop-2-enoate

Names & synonyms

110233-69-7methyl 3-(4-acetamidophenyl)-2-cyanoprop-2-enoate2-Propenoic acid, 3-[4-(acetylamino)phenyl]-2-cyano-, methyl esterSCHEMBL10712639DTXSID50319018ZZKGGAYDHNIOPZ-UHFFFAOYSA-Nmethyl 2-Cyano-3-(4-Acetamidophenyl)propenoate

Database identifiers

CAS: 110233-69-7
PubChem CID: 334147
DTXSID: DTXSID50319018

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 79.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 398

Related reactions

1 records

New reaction record

HRID 543280As productuspto-grants-1987_04

Compound notes

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