[amino(5-methyl-1,2-oxazol-3-yl)methylidene]amino 6-chloropyridine-3-carboxylate

• ChemBase ID: 86581
• Molecular Formular: C11H9ClN4O3
• Molecular Mass: 280.66716
• Monoisotopic Mass: 280.03631785
• SMILES: n1c(/C(=N/OC(=O)c2cnc(cc2)Cl)/N)cc(o1)C
• Canonical SMILES: Clc1ccc(cn1)C(=O)O/N=C(/c1noc(c1)C)\N
• InChI: InChI=1S/C11H9ClN4O3/c1-6-4-8(15-18-6)10(13)16-19-11(17)7-2-3-9(12)14-5-7/h2-5H,1H3,(H2,13,16)
• InChIKey: YVMOGHOBOVNWPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino(5-methyl-1,2-oxazol-3-yl)methylidene]amino 6-chloropyridine-3-carboxylate
• IUPAC Traditional name: [amino(5-methyl-1,2-oxazol-3-yl)methylidene]amino 6-chloropyridine-3-carboxylate
• Synonyms: O3-[(6-chloro-3-pyridyl)carbonyl]-5-methylisoxazole-3-carbohydroximamide

Database IDs

• MDL Number: MFCD00663399
• PubChem SID: 162073697
• PubChem CID: 9583095

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.644106
• LogD (pH = 7.4): 1.6441064
• Log P: 1.6441064
• Molar Refractivity: 68.8311 cm^3
• Polarizability: 25.168686 Å^3
• Polar Surface Area: 103.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true