2-(1-methylhydrazin-1-yl)-3-nitropyridine

• ChemBase ID: 81096
• Molecular Formular: C6H8N4O2
• Molecular Mass: 168.15332
• Monoisotopic Mass: 168.06472552
• SMILES: [N+](=O)(c1cccnc1N(N)C)[O-]
• Canonical SMILES: CN(c1ncccc1[N+](=O)[O-])N
• InChI: InChI=1S/C6H8N4O2/c1-9(7)6-5(10(11)12)3-2-4-8-6/h2-4H,7H2,1H3
• InChIKey: YUPKCYOYHLBERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylhydrazin-1-yl)-3-nitropyridine
• IUPAC Traditional name: 2-(1-methylhydrazin-1-yl)-3-nitropyridine
• Synonyms: 2-(1-Methylhydrazino)-3-nitropyridine

Database IDs

• CAS Number: 30963-12-3
• MDL Number: MFCD00052235
• PubChem SID: 162068215
• PubChem CID: 2776929

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6909551
• LogD (pH = 7.4): 0.72807896
• Log P: 0.72857386
• Molar Refractivity: 55.0513 cm^3
• Polarizability: 15.778681 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant