2-cyano-3-phenylprop-2-enoic acid

• ChemBase ID: 110099
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: OC(=O)/C(=C\c1ccccc1)/C#N
• Canonical SMILES: N#C/C(=C/c1ccccc1)/C(=O)O
• InChI: InChI=1S/C10H7NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,(H,12,13)
• InChIKey: CDUQMGQIHYISOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-phenylprop-2-enoic acid
• IUPAC Traditional name: 2-cyano-3-phenylprop-2-enoic acid
• Synonyms: α-CYANO-β-PHENYLACRYLIC ACID

Database IDs

• CAS Number: 1011-92-3
• PubChem SID: 162095785
• PubChem CID: 702282

CALCULATED PROPERTIES

• Acid pKa: 2.7290168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.057265196
• LogD (pH = 7.4): -1.4315988
• Log P: 1.9479449
• Molar Refractivity: 48.1135 cm^3
• Polarizability: 17.879663 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true