6-chloro-3-(prop-2-en-1-yloxy)pyridine-2-carbonitrile

• ChemBase ID: 263444
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: n1c(C#N)c(ccc1Cl)OCC=C
• Canonical SMILES: Clc1ccc(c(n1)C#N)OCC=C
• InChI: InChI=1S/C9H7ClN2O/c1-2-5-13-8-3-4-9(10)12-7(8)6-11/h2-4H,1,5H2
• InChIKey: BZKLCWNBRLBTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-3-(prop-2-en-1-yloxy)pyridine-2-carbonitrile
• IUPAC Traditional name: 6-chloro-3-(prop-2-en-1-yloxy)pyridine-2-carbonitrile
• Synonyms: 6-chloro-3-(prop-2-en-1-yloxy)pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD13196087
• PubChem SID: 164319354
• PubChem CID: 45792341

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3953204
• LogD (pH = 7.4): 2.3953204
• Log P: 2.3953204
• Molar Refractivity: 50.7427 cm^3
• Polarizability: 19.179018 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.338

Product Information

• Purity: 95%