N,N-dimethyl-2-nitroaniline

• ChemBase ID: 82986
• Molecular Formular: C8H10N2O2
• Molecular Mass: 166.1772
• Monoisotopic Mass: 166.07422757
• SMILES: N(c1c(cccc1)[N+](=O)[O-])(C)C
• Canonical SMILES: [O-][N+](=O)c1ccccc1N(C)C
• InChI: InChI=1S/C8H10N2O2/c1-9(2)7-5-3-4-6-8(7)10(11)12/h3-6H,1-2H3
• InChIKey: NPZDNLCYFLDJFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-nitroaniline
• IUPAC Traditional name: N,N-dimethyl-2-nitroaniline
• Synonyms: 2-(Dimethylamino)benzonitrile; Dimethyl(2-nitrophenyl)amine; N,N-Dimethyl-2-nitroaniline

Database IDs

• CAS Number: 610-17-3
• MDL Number: MFCD00043602
• PubChem SID: 162070105
• PubChem CID: 11877

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0212593
• LogD (pH = 7.4): 2.0212736
• Log P: 2.0212739
• Molar Refractivity: 46.8071 cm^3
• Polarizability: 17.024643 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%