4-[(2H3)methylamino]-3-nitrobenzoic acid

• ChemBase ID: 173120
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: c1(ccc(cc1[N+](=O)[O-])C(=O)O)NC
• Canonical SMILES: CNc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C8H8N2O4/c1-9-6-3-2-5(8(11)12)4-7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
• InChIKey: KSMLIIWEQBYUKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(^2H₃)methylamino]-3-nitrobenzoic acid
• IUPAC Traditional name: 4-[(^2H₃)methylamino]-3-nitrobenzoic acid
• Synonyms: 4-(Methylamino)-3-nitrobenzoic-d3 Acid

Database IDs

• PubChem SID: 164229030
• PubChem CID: 71750140

CALCULATED PROPERTIES

• Acid pKa: 4.3624263
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.527236
• LogD (pH = 7.4): -1.2230884
• Log P: 1.693591
• Molar Refractivity: 50.8327 cm^3
• Polarizability: 17.640764 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Green Solid