2-(2-nitroethenyl)pyridine hydrochloride

• ChemBase ID: 274890
• Molecular Formular: C7H7ClN2O2
• Molecular Mass: 186.59568
• Monoisotopic Mass: 186.01960515
• SMILES: [N+](=O)(/C=C/c1ncccc1)[O-].Cl
• Canonical SMILES: [O-][N+](=O)/C=C/c1ccccn1.Cl
• InChI: InChI=1S/C7H6N2O2.ClH/c10-9(11)6-4-7-3-1-2-5-8-7;/h1-6H;1H
• InChIKey: BIYSHWKDPICFRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917276
• PubChem SID: 164330800
• PubChem CID: 54593416

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1285502
• LogD (pH = 7.4): 1.1431471
• Log P: 1.1433367
• Molar Refractivity: 39.4443 cm^3
• Polarizability: 14.867649 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 0.722

Product Information

• Purity: 95%