1-ethyl-5,6-dimethyl-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 59478
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: n1c(n(c2c1cc(c(c2)C)C)CC)C=O
• Canonical SMILES: CCn1c(C=O)nc2c1cc(C)c(c2)C
• InChI: InChI=1S/C12H14N2O/c1-4-14-11-6-9(3)8(2)5-10(11)13-12(14)7-15/h5-7H,4H2,1-3H3
• InChIKey: HGMYIQIVNITZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5,6-dimethyl-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1-ethyl-5,6-dimethyl-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1-Ethyl-5,6-dimethyl-1H-benzimidazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD08060684
• PubChem SID: 162064241
• PubChem CID: 46784160

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.238174
• LogD (pH = 7.4): 3.245477
• Log P: 3.245571
• Molar Refractivity: 60.7442 cm^3
• Polarizability: 23.695879 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false