prop-2-yn-1-yl N-(2,5-dichloropyridine-3-carbonyl)carbamate

• ChemBase ID: 86748
• Molecular Formular: C10H6Cl2N2O3
• Molecular Mass: 273.07224
• Monoisotopic Mass: 271.97554742
• SMILES: N(C(=O)c1c(ncc(c1)Cl)Cl)C(=O)OCC#C
• Canonical SMILES: C#CCOC(=O)NC(=O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C10H6Cl2N2O3/c1-2-3-17-10(16)14-9(15)7-4-6(11)5-13-8(7)12/h1,4-5H,3H2,(H,14,15,16)
• InChIKey: KBAUXZZCUWBBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-yl N-(2,5-dichloropyridine-3-carbonyl)carbamate
• IUPAC Traditional name: prop-2-yn-1-yl N-(2,5-dichloropyridine-3-carbonyl)carbamate
• Synonyms: prop-2-ynyl N-[(2,5-dichloro-3-pyridyl)carbonyl]carbamate

Database IDs

• MDL Number: MFCD00221423
• PubChem SID: 162073864
• PubChem CID: 2800114

CALCULATED PROPERTIES

• Acid pKa: 5.722203
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6691823
• LogD (pH = 7.4): 0.3718601
• Log P: 1.8704627
• Molar Refractivity: 62.4201 cm^3
• Polarizability: 23.374887 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true