3-methoxy-N,N-dimethyl-4-nitrosoaniline

• ChemBase ID: 87436
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: N(=O)c1ccc(cc1OC)N(C)C
• Canonical SMILES: COc1cc(ccc1N=O)N(C)C
• InChI: InChI=1S/C9H12N2O2/c1-11(2)7-4-5-8(10-12)9(6-7)13-3/h4-6H,1-3H3
• InChIKey: BZVCSTOYWYLELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N,N-dimethyl-4-nitrosoaniline
• IUPAC Traditional name: 3-methoxy-N,N-dimethyl-4-nitrosoaniline
• Synonyms: N,N-Dimethyl-3-methoxy-4-nitrosoaniline

Database IDs

• PubChem SID: 162104484
• PubChem CID: 344273

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.001212
• LogD (pH = 7.4): 2.0013251
• Log P: 2.0013266
• Molar Refractivity: 52.5232 cm^3
• Polarizability: 18.687462 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable/Toxic