prop-2-yn-1-yl N-(6-chloropyridin-3-yl)carbamate

• ChemBase ID: 84535
• Molecular Formular: C9H7ClN2O2
• Molecular Mass: 210.61708
• Monoisotopic Mass: 210.01960515
• SMILES: n1cc(ccc1Cl)NC(=O)OCC#C
• Canonical SMILES: C#CCOC(=O)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C9H7ClN2O2/c1-2-5-14-9(13)12-7-3-4-8(10)11-6-7/h1,3-4,6H,5H2,(H,12,13)
• InChIKey: BTXBLLYCHJKCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-yl N-(6-chloropyridin-3-yl)carbamate
• IUPAC Traditional name: prop-2-yn-1-yl N-(6-chloropyridin-3-yl)carbamate
• Synonyms: prop-2-ynyl N-(6-chloropyridin-3-yl)carbamate

Database IDs

• MDL Number: MFCD01566813
• PubChem SID: 162071651
• PubChem CID: 534037

CALCULATED PROPERTIES

• Acid pKa: 12.365076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6648777
• LogD (pH = 7.4): 1.6648753
• Log P: 1.6648798
• Molar Refractivity: 53.834 cm^3
• Polarizability: 19.598034 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true