3-bromo-3-(4-nitrophenyl)prop-2-enoic acid

• ChemBase ID: 79931
• Molecular Formular: C9H6BrNO4
• Molecular Mass: 272.05224
• Monoisotopic Mass: 270.94801968
• SMILES: [N+](=O)(c1ccc(cc1)/C(=C/C(=O)O)/Br)[O-]
• Canonical SMILES: OC(=O)/C=C(/c1ccc(cc1)[N+](=O)[O-])\Br
• InChI: InChI=1S/C9H6BrNO4/c10-8(5-9(12)13)6-1-3-7(4-2-6)11(14)15/h1-5H,(H,12,13)
• InChIKey: XKZDUCREGROOCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-3-(4-nitrophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-bromo-3-(4-nitrophenyl)prop-2-enoic acid
• Synonyms: 3-bromo-3-(4-nitrophenyl)acrylic acid

Database IDs

• MDL Number: MFCD00218719
• PubChem SID: 162044694
• PubChem CID: 5708638

CALCULATED PROPERTIES

• Acid pKa: 2.5427618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.45983332
• LogD (pH = 7.4): -1.1146796
• Log P: 2.3948414
• Molar Refractivity: 57.9188 cm^3
• Polarizability: 21.060648 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true