6-chloro-1-(propan-2-yl)-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 121280
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: c1(n(c2c(n1)ccc(c2)Cl)C(C)C)C=O
• Canonical SMILES: O=Cc1nc2c(n1C(C)C)cc(cc2)Cl
• InChI: InChI=1S/C11H11ClN2O/c1-7(2)14-10-5-8(12)3-4-9(10)13-11(14)6-15/h3-7H,1-2H3
• InChIKey: GUPQHVBFJOLHIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1-(propan-2-yl)-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 6-chloro-1-isopropyl-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 6-chloro-1-isopropyl-1H-benzo[d]imidazole-2-carbaldehyde

Database IDs

• PubChem SID: 162215633
• PubChem CID: 50877084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2379224
• LogD (pH = 7.4): 3.2393298
• Log P: 3.2393477
• Molar Refractivity: 59.8854 cm^3
• Polarizability: 23.858667 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true