(1-chloropropylidene)amino N-(5-methyl-1,2-oxazol-3-yl)carbamate

• ChemBase ID: 85277
• Molecular Formular: C8H10ClN3O3
• Molecular Mass: 231.6363
• Monoisotopic Mass: 231.04106888
• SMILES: n1c(NC(=O)O/N=C(\Cl)/CC)cc(o1)C
• Canonical SMILES: CC/C(=N/OC(=O)Nc1noc(c1)C)/Cl
• InChI: InChI=1S/C8H10ClN3O3/c1-3-6(9)11-15-8(13)10-7-4-5(2)14-12-7/h4H,3H2,1-2H3,(H,10,12,13)
• InChIKey: BZUQYCMIDPTDIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-chloropropylidene)amino N-(5-methyl-1,2-oxazol-3-yl)carbamate
• IUPAC Traditional name: (1-chloropropylidene)amino N-(5-methyl-1,2-oxazol-3-yl)carbamate
• Synonyms: N-({[(5-methylisoxazol-3-yl)amino]carbonyl}oxy)propanimidoyl chloride

Database IDs

• MDL Number: MFCD00852319
• PubChem SID: 162072393
• PubChem CID: 9582841

CALCULATED PROPERTIES

• Acid pKa: 12.081305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2291555
• LogD (pH = 7.4): 2.2291472
• Log P: 2.2291558
• Molar Refractivity: 56.1393 cm^3
• Polarizability: 20.140072 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true