5-(2-methylprop-2-enamido)benzene-1,3-dicarboxylic acid

• ChemBase ID: 310640
• Molecular Formular: C12H11NO5
• Molecular Mass: 249.21944
• Monoisotopic Mass: 249.06372246
• SMILES: C(=O)(Nc1cc(C(=O)O)cc(C(=O)O)c1)C(=C)C
• Canonical SMILES: CC(=C)C(=O)Nc1cc(cc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C12H11NO5/c1-6(2)10(14)13-9-4-7(11(15)16)3-8(5-9)12(17)18/h3-5H,1H2,2H3,(H,13,14)(H,15,16)(H,17,18)
• InChIKey: NVOBVSWSDYFEMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methylprop-2-enamido)benzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-(2-methylprop-2-enamido)benzene-1,3-dicarboxylic acid
• Synonyms: 5-(methacryloylamino)isophthalic acid

Database IDs

• CAS Number: 73912-52-4
• MDL Number: MFCD00434754

CALCULATED PROPERTIES

• H Donor: 3
• LogD (pH = 5.5): -1.7179006
• LogD (pH = 7.4): -4.7826486
• Log P: 1.6779655
• Molar Refractivity: 64.4382 cm^3
• Polarizability: 23.411062 Å^3
• Polar Surface Area: 103.7 Å^2
• H Acceptors: 5