(2Z)-3-[methyl(phenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 234060
• Molecular Formular: C11H11NO3
• Molecular Mass: 205.20994
• Monoisotopic Mass: 205.07389322
• SMILES: C(=O)(N(c1ccccc1)C)/C=C\C(=O)O
• Canonical SMILES: CN(c1ccccc1)C(=O)/C=C\C(=O)O
• InChI: InChI=1S/C11H11NO3/c1-12(9-5-3-2-4-6-9)10(13)7-8-11(14)15/h2-8H,1H3,(H,14,15)/b8-7-
• InChIKey: DGYPFFQJGDMQMT-FPLPWBNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[methyl(phenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: (2Z)-3-[methyl(phenyl)carbamoyl]prop-2-enoic acid
• Synonyms: (2Z)-4-[methyl(phenyl)amino]-4-oxobut-2-enoic acid

Database IDs

• MDL Number: MFCD01029123
• PubChem SID: 164289970
• PubChem CID: 1550034

CALCULATED PROPERTIES

• Acid pKa: 3.4503002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7819607
• LogD (pH = 7.4): -2.132192
• Log P: 1.2574537
• Molar Refractivity: 56.0002 cm^3
• Polarizability: 21.017939 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.815

Product Information

• Purity: 95%