4-methoxy-5-methyl-2-nitroaniline

• ChemBase ID: 287744
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: Nc1cc(C)c(OC)cc1[N+](=O)[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1C)N
• InChI: InChI=1S/C8H10N2O3/c1-5-3-6(9)7(10(11)12)4-8(5)13-2/h3-4H,9H2,1-2H3
• InChIKey: QRQYCJHQHGNOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-5-methyl-2-nitroaniline
• IUPAC Traditional name: 4-methoxy-5-methyl-2-nitroaniline
• Synonyms: 4-Methoxy-5-methyl-2-nitroaniline

Database IDs

• CAS Number: 55730-09-1
• MDL Number: MFCD00031126
• PubChem SID: 180673275
• PubChem CID: 12611009

CALCULATED PROPERTIES

• Acid pKa: 16.654116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0900304
• LogD (pH = 7.4): 2.0900538
• Log P: 2.0900543
• Molar Refractivity: 48.5833 cm^3
• Polarizability: 17.668894 Å^3
• Polar Surface Area: 78.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%