3-(2-nitroethenyl)pyridine hydrochloride

• ChemBase ID: 276612
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: [N+](=O)(/C=C/c1cnccc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)/C=C/c1cccnc1.Cl
• InChI: InChI=1S/C7H6N2O2.ClH/c10-9(11)5-3-7-2-1-4-8-6-7;/h1-6H;1H
• InChIKey: GQOQVRHFUYOWJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-nitroethenyl)pyridine hydrochloride
• IUPAC Traditional name: 3-(2-nitroethenyl)pyridine hydrochloride
• Synonyms: 3-(2-nitroethenyl)pyridine hydrochloride

Database IDs

• MDL Number: MFCD19382247
• PubChem SID: 164332522
• PubChem CID: 54594268

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.848946
• LogD (pH = 7.4): 0.90884155
• Log P: 0.9096756
• Molar Refractivity: 39.8914 cm^3
• Polarizability: 14.865104 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.722

Product Information

• Purity: 95%