3-[(2,6-dimethylphenyl)carbamoyl]prop-2-enoic acid

• ChemBase ID: 85407
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N(c1c(cccc1C)C)C(=O)/C=C/C(=O)O
• Canonical SMILES: O=C(Nc1c(C)cccc1C)/C=C/C(=O)O
• InChI: InChI=1S/C12H13NO3/c1-8-4-3-5-9(2)12(8)13-10(14)6-7-11(15)16/h3-7H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: BDIUUKLMBSBKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-dimethylphenyl)carbamoyl]prop-2-enoic acid
• IUPAC Traditional name: 3-[(2,6-dimethylphenyl)carbamoyl]prop-2-enoic acid
• Synonyms: 4-(2,6-dimethylanilino)-4-oxobut-2-enoic acid

Database IDs

• CAS Number: 198220-53-0
• MDL Number: MFCD00449687
• PubChem SID: 162072523
• PubChem CID: 686490

CALCULATED PROPERTIES

• Acid pKa: 3.621781
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.54587877
• LogD (pH = 7.4): -0.91508746
• Log P: 2.4202304
• Molar Refractivity: 62.9667 cm^3
• Polarizability: 22.70457 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true