3-methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carbaldehyde

• ChemBase ID: 71667
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1(c2c(NC(=O)C(C1)C)cccc2)C=O
• Canonical SMILES: O=CN1CC(C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C11H12N2O2/c1-8-6-13(7-14)10-5-3-2-4-9(10)12-11(8)15/h2-5,7-8H,6H2,1H3,(H,12,15)
• InChIKey: FKIQEBMKCDEDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carbaldehyde
• IUPAC Traditional name: 3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde
• Synonyms: 3-Methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-1-carbaldehyde

Database IDs

• CAS Number: 104310-02-3
• PubChem SID: 162037125
• PubChem CID: 59833

CALCULATED PROPERTIES

• Acid pKa: 12.745762
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7453619
• LogD (pH = 7.4): 0.7453601
• Log P: 0.7453619
• Molar Refractivity: 57.1242 cm^3
• Polarizability: 21.211384 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT