2-chloro-5-nitropyridine-3-carbonitrile

• ChemBase ID: 250355
• Molecular Formular: C6H2ClN3O2
• Molecular Mass: 183.55198
• Monoisotopic Mass: 182.983554
• SMILES: [N+](=O)(c1cc(c(nc1)Cl)C#N)[O-]
• Canonical SMILES: N#Cc1cc(cnc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H2ClN3O2/c7-6-4(2-8)1-5(3-9-6)10(11)12/h1,3H
• InChIKey: CSDMFMSXIUTEFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 31309-08-7
• MDL Number: MFCD07345667
• PubChem SID: 164306265
• PubChem CID: 586450

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3758756
• LogD (pH = 7.4): 1.3758756
• Log P: 1.3758756
• Molar Refractivity: 41.8093 cm^3
• Polarizability: 15.27554 Å^3
• Polar Surface Area: 79.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.672

Product Information

• Purity: 95%; 95+%; 97%