3-methoxy-5-nitroaniline

• ChemBase ID: 34463
• Molecular Formular: C7H8N2O3
• Molecular Mass: 168.15002
• Monoisotopic Mass: 168.05349213
• SMILES: c1(cc(cc(c1)[N+](=O)[O-])N)OC
• Canonical SMILES: COc1cc(N)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O3/c1-12-7-3-5(8)2-6(4-7)9(10)11/h2-4H,8H2,1H3
• InChIKey: BGWUXZLHDLNYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-5-nitroaniline
• IUPAC Traditional name: 3-methoxy-5-nitroaniline
• Synonyms: 3-Methoxy-5-nitroaniline; (3-methoxy-5-nitrophenyl)amine

Database IDs

• CAS Number: 586-10-7
• MDL Number: MFCD01103799
• PubChem SID: 160997770
• PubChem CID: 2759598

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92660356
• LogD (pH = 7.4): 0.9266324
• Log P: 0.92663276
• Molar Refractivity: 43.5421 cm^3
• Polarizability: 15.915373 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false