3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile

• ChemBase ID: 84229
• Molecular Formular: C11H6Cl2N2O
• Molecular Mass: 253.08414
• Monoisotopic Mass: 251.98571818
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C#N
• Canonical SMILES: N#Cc1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C11H6Cl2N2O/c1-6-7(5-14)11(15-16-6)10-8(12)3-2-4-9(10)13/h2-4H,1H3
• InChIKey: BGAZAVHIYJQMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile
• IUPAC Traditional name: 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonitrile
• Synonyms: 3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carbonitrile

Database IDs

• CAS Number: 21486-28-2
• MDL Number: MFCD00052552
• PubChem SID: 162071345
• PubChem CID: 2781695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6346135
• LogD (pH = 7.4): 3.6346138
• Log P: 3.6346138
• Molar Refractivity: 62.7451 cm^3
• Polarizability: 24.6571 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true