4-hydrazinyl-3-nitrobenzonitrile

• ChemBase ID: 81123
• Molecular Formular: C7H6N4O2
• Molecular Mass: 178.14814
• Monoisotopic Mass: 178.04907545
• SMILES: [N+](=O)(c1cc(ccc1NN)C#N)[O-]
• Canonical SMILES: NNc1ccc(cc1[N+](=O)[O-])C#N
• InChI: InChI=1S/C7H6N4O2/c8-4-5-1-2-6(10-9)7(3-5)11(12)13/h1-3,10H,9H2
• InChIKey: SGRPQDRZWGJVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinyl-3-nitrobenzonitrile
• IUPAC Traditional name: 4-hydrazinyl-3-nitrobenzonitrile
• Synonyms: 4-hydrazino-3-nitrobenzonitrile

Database IDs

• CAS Number: 124839-61-8
• MDL Number: MFCD00051699
• PubChem SID: 162068242
• PubChem CID: 3526654

CALCULATED PROPERTIES

• Acid pKa: 13.584207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7498982
• LogD (pH = 7.4): 1.8075252
• Log P: 1.8109688
• Molar Refractivity: 48.811 cm^3
• Polarizability: 16.653887 Å^3
• Polar Surface Area: 107.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true