4-methyl-5-nitrobenzene-1,3-diamine

• ChemBase ID: 294130
• Molecular Formular: C7H9N3O2
• Molecular Mass: 167.16526
• Monoisotopic Mass: 167.06947654
• SMILES: Nc1cc([N+](=O)[O-])c(C)c(N)c1
• Canonical SMILES: Nc1cc(N)c(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H9N3O2/c1-4-6(9)2-5(8)3-7(4)10(11)12/h2-3H,8-9H2,1H3
• InChIKey: DFZSBQYOXAUYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-nitrobenzene-1,3-diamine
• IUPAC Traditional name: 2,4-diamino-6-nitrotoluene
• Synonyms: 4-Methyl-5-nitrobenzene-1,3-diamine

Database IDs

• CAS Number: 6629-29-4
• PubChem SID: 180679661
• PubChem CID: 96177

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7670856
• LogD (pH = 7.4): 0.76877785
• Log P: 0.7687995
• Molar Refractivity: 46.8205 cm^3
• Polarizability: 16.28095 Å^3
• Polar Surface Area: 95.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%