1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbaldehyde

• ChemBase ID: 62556
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)C)C=O)C
• Canonical SMILES: O=Cc1cc2c(cc1C)n(c(=O)n2C)C
• InChI: InChI=1S/C11H12N2O2/c1-7-4-9-10(5-8(7)6-14)13(3)11(15)12(9)2/h4-6H,1-3H3
• InChIKey: JERROLXQMIMNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbaldehyde
• IUPAC Traditional name: 1,3,6-trimethyl-2-oxo-1,3-benzodiazole-5-carbaldehyde
• Synonyms: 1,3,6-Trimethyl-2-oxo-2,3-dihydro-1H-benzoimidazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD09040102
• PubChem SID: 162028295
• PubChem CID: 20313130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4613318
• LogD (pH = 7.4): 1.4613318
• Log P: 1.4613318
• Molar Refractivity: 57.8518 cm^3
• Polarizability: 21.113567 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false