1-N-(2H3)methyl-5-nitrobenzene-1,2-diamine

• ChemBase ID: 173857
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: c1c(cc(c(c1)N)NC)[N+](=O)[O-]
• Canonical SMILES: CNc1cc(ccc1N)[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O2/c1-9-7-4-5(10(11)12)2-3-6(7)8/h2-4,9H,8H2,1H3
• InChIKey: NVNGTTDFLMOBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(^2H₃)methyl-5-nitrobenzene-1,2-diamine
• IUPAC Traditional name: 1-N-(^2H₃)methyl-5-nitrobenzene-1,2-diamine
• Synonyms: 2-Amino-5-(N-methyl-d3-amino)nitrobenzene; N2-Methyl-4-nitro-1,2-benzenediamine-d3

Database IDs

• PubChem SID: 164229767
• PubChem CID: 71750405

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55410403
• LogD (pH = 7.4): 0.55704457
• Log P: 0.5570822
• Molar Refractivity: 48.2769 cm^3
• Polarizability: 16.352444 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M323592

The labelled analogue of a nitro-substituted phenylenediamine used as a component in dyes for keratin fibers.