2-chloro-3-nitropyridine-4-carbonitrile

• ChemBase ID: 237313
• Molecular Formular: C6H2ClN3O2
• Molecular Mass: 183.55198
• Monoisotopic Mass: 182.983554
• SMILES: [N+](=O)(c1c(nccc1C#N)Cl)[O-]
• Canonical SMILES: N#Cc1ccnc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H2ClN3O2/c7-6-5(10(11)12)4(3-8)1-2-9-6/h1-2H
• InChIKey: ZLJPCCMBISZPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-nitropyridine-4-carbonitrile
• IUPAC Traditional name: 2-chloro-3-nitropyridine-4-carbonitrile
• Synonyms: 2-chloro-3-nitropyridine-4-carbonitrile

Database IDs

• MDL Number: MFCD22375233
• PubChem SID: 164293223
• PubChem CID: 54553271

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: 42.8135 cm^3
• Polarizability: 15.2895565 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.352

Product Information

• Purity: 95%