4-(1-methylhydrazin-1-yl)-3-nitrobenzonitrile

• ChemBase ID: 81125
• Molecular Formular: C8H8N4O2
• Molecular Mass: 192.17472
• Monoisotopic Mass: 192.06472552
• SMILES: [N+](=O)(c1cc(ccc1N(N)C)C#N)[O-]
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])N(N)C
• InChI: InChI=1S/C8H8N4O2/c1-11(10)7-3-2-6(5-9)4-8(7)12(13)14/h2-4H,10H2,1H3
• InChIKey: SFZHGIKFLKHDHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methylhydrazin-1-yl)-3-nitrobenzonitrile
• IUPAC Traditional name: 4-(1-methylhydrazin-1-yl)-3-nitrobenzonitrile
• Synonyms: 4-(1-methylhydrazino)-3-nitrobenzonitrile

Database IDs

• CAS Number: 130200-95-2
• MDL Number: MFCD00053065
• PubChem SID: 162068244
• PubChem CID: 2776956

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0656532
• LogD (pH = 7.4): 1.205771
• Log P: 1.2078849
• Molar Refractivity: 62.6163 cm^3
• Polarizability: 18.477983 Å^3
• Polar Surface Area: 98.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true