(2E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoic acid

• ChemBase ID: 254688
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(=O)(c1ccc(/C=C/C(=O)O)cc1)NC
• Canonical SMILES: CNC(=O)c1ccc(cc1)/C=C/C(=O)O
• InChI: InChI=1S/C11H11NO3/c1-12-11(15)9-5-2-8(3-6-9)4-7-10(13)14/h2-7H,1H3,(H,12,15)(H,13,14)/b7-4+
• InChIKey: DPBKEHKMLPTJFE-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoic acid
• Synonyms: 3-{4-[(methylamino)carbonyl]phenyl}acrylic acid

Database IDs

• MDL Number: MFCD06797692
• PubChem SID: 164310598
• PubChem CID: 10703415

CALCULATED PROPERTIES

• Acid pKa: 3.7863774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.50495946
• LogD (pH = 7.4): -2.0581868
• Log P: 1.2104026
• Molar Refractivity: 57.035 cm^3
• Polarizability: 20.886438 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.958

Product Information

• Purity: 95%