3-(methylcarbamoyl)prop-2-enoic acid

• ChemBase ID: 109528
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: CNC(=O)/C=C/C(=O)O
• Canonical SMILES: CNC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C5H7NO3/c1-6-4(7)2-3-5(8)9/h2-3H,1H3,(H,6,7)(H,8,9)
• InChIKey: DFQUBYCHLQAFOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylcarbamoyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(methylcarbamoyl)prop-2-enoic acid
• Synonyms: N-METHYL MALEAMATE

Database IDs

• PubChem SID: 162106303
• PubChem CID: 5367880

CALCULATED PROPERTIES

• Acid pKa: 3.5177824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6003141
• LogD (pH = 7.4): -3.994672
• Log P: -0.62418085
• Molar Refractivity: 31.3259 cm^3
• Polarizability: 11.539296 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211446

MP Biomedicals Rare Chemical collection