2-cyano-3-(2-hydroxyphenyl)prop-2-enamide

• ChemBase ID: 81810
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: N#C/C(=C\c1c(cccc1)O)/C(=O)N
• Canonical SMILES: N#C/C(=C\c1ccccc1O)/C(=O)N
• InChI: InChI=1S/C10H8N2O2/c11-6-8(10(12)14)5-7-3-1-2-4-9(7)13/h1-5,13H,(H2,12,14)
• InChIKey: ASUZMZDJWZMTJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(2-hydroxyphenyl)prop-2-enamide
• IUPAC Traditional name: 2-cyano-3-(2-hydroxyphenyl)prop-2-enamide
• Synonyms: 2-cyano-3-(2-hydroxyphenyl)acrylamide

Database IDs

• MDL Number: MFCD00174430
• PubChem SID: 162068929
• PubChem CID: 736630

CALCULATED PROPERTIES

• Acid pKa: 7.912644
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8358231
• LogD (pH = 7.4): 0.72588664
• Log P: 0.837437
• Molar Refractivity: 51.9166 cm^3
• Polarizability: 19.190767 Å^3
• Polar Surface Area: 87.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true