3-nitropyridine-2-carbonitrile

• ChemBase ID: 288669
• Molecular Formular: C6H3N3O2
• Molecular Mass: 149.10692
• Monoisotopic Mass: 149.02252635
• SMILES: N#Cc1ncccc1[N+](=O)[O-]
• Canonical SMILES: N#Cc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C6H3N3O2/c7-4-5-6(9(10)11)2-1-3-8-5/h1-3H
• InChIKey: OLXPGXMJZQJQHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitropyridine-2-carbonitrile
• IUPAC Traditional name: 3-nitropyridine-2-carbonitrile
• Synonyms: 3-Nitropicolinonitrile

Database IDs

• CAS Number: 51315-07-2
• PubChem SID: 180674200
• PubChem CID: 568586

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9375041
• LogD (pH = 7.4): 0.9375041
• Log P: 0.9375041
• Molar Refractivity: 35.5712 cm^3
• Polarizability: 13.232912 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%