5-(methoxycarbonyl)-2-nitrobenzoic acid

• ChemBase ID: 294315
• Molecular Formular: C9H7NO6
• Molecular Mass: 225.15498
• Monoisotopic Mass: 225.02733695
• SMILES: COC(=O)c1cc(C(=O)O)c(cc1)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(c1)C(=O)O)[N+](=O)[O-]
• InChI: InChI=1S/C9H7NO6/c1-16-9(13)5-2-3-7(10(14)15)6(4-5)8(11)12/h2-4H,1H3,(H,11,12)
• InChIKey: MJSJVFTZSILELE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxycarbonyl)-2-nitrobenzoic acid
• IUPAC Traditional name: 5-(methoxycarbonyl)-2-nitrobenzoic acid
• Synonyms: 5-(Methoxycarbonyl)-2-nitrobenzoic acid

Database IDs

• CAS Number: 76143-33-4
• PubChem SID: 180679846
• PubChem CID: 14938098

CALCULATED PROPERTIES

• Acid pKa: 1.4145786
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8486823
• LogD (pH = 7.4): -1.9536608
• Log P: 1.5742899
• Molar Refractivity: 51.66 cm^3
• Polarizability: 19.193045 Å^3
• Polar Surface Area: 106.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%