3-chloro-5-nitropyridine-2-carbonitrile

• ChemBase ID: 291908
• Molecular Formular: C6H2ClN3O2
• Molecular Mass: 183.55198
• Monoisotopic Mass: 182.983554
• SMILES: N#Cc1ncc([N+](=O)[O-])cc1Cl
• Canonical SMILES: N#Cc1ncc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H2ClN3O2/c7-5-1-4(10(11)12)3-9-6(5)2-8/h1,3H
• InChIKey: ZPYPZNSCPXMRDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-nitropyridine-2-carbonitrile
• IUPAC Traditional name: 3-chloro-5-nitropyridine-2-carbonitrile
• Synonyms: 3-Chloro-5-nitropicolinonitrile

Database IDs

• CAS Number: 488713-30-0
• MDL Number: MFCD11977424
• PubChem SID: 180677439
• PubChem CID: 21875495

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5415487
• LogD (pH = 7.4): 1.5415487
• Log P: 1.5415487
• Molar Refractivity: 40.376 cm^3
• Polarizability: 15.235987 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%