1,3-dimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

• ChemBase ID: 279440
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)C(CNc2c1cccc2)C)C
• Canonical SMILES: O=C1C(C)CNc2c(N1C)cccc2
• InChI: InChI=1S/C11H14N2O/c1-8-7-12-9-5-3-4-6-10(9)13(2)11(8)14/h3-6,8,12H,7H2,1-2H3
• InChIKey: OTZSLLCDQMWOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
• IUPAC Traditional name: 1,3-dimethyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one
• Synonyms: 1,3-dimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one

Database IDs

• MDL Number: MFCD20441546
• PubChem SID: 164335350
• PubChem CID: 54595291

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0124487
• LogD (pH = 7.4): 1.0289143
• Log P: 1.0291284
• Molar Refractivity: 56.9455 cm^3
• Polarizability: 21.140974 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.263

Product Information

• Purity: 95%