(3E)-4-(3-nitrophenyl)but-3-enoic acid

• ChemBase ID: 175330
• Molecular Formular: C10H9NO4
• Molecular Mass: 207.18276
• Monoisotopic Mass: 207.05315777
• SMILES: c1ccc(cc1/C=C/CC(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C/C=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO4/c12-10(13)6-2-4-8-3-1-5-9(7-8)11(14)15/h1-5,7H,6H2,(H,12,13)/b4-2+
• InChIKey: ODORNFZJPJSKAP-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(3-nitrophenyl)but-3-enoic acid
• IUPAC Traditional name: (3E)-4-(3-nitrophenyl)but-3-enoic acid
• Synonyms: 4-(3-Nitrophenyl)-3-butenoic Acid; 4-(3-Nitrophenyl)but-3-enoic Acid

Database IDs

• CAS Number: 887407-13-8
• PubChem SID: 164231240
• PubChem CID: 5858327

CALCULATED PROPERTIES

• Acid pKa: 3.3327522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.009164166
• LogD (pH = 7.4): -1.2580612
• Log P: 2.160894
• Molar Refractivity: 55.0089 cm^3
• Polarizability: 19.95465 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanol; Water
• Apperance: Light Yellow Solid
• Melting Point: 80-83°C