5,7-dimethyl-2,3-dihydro-1H-1,4-diazepine

• ChemBase ID: 17902
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: C1=C(NCCN=C1C)C
• Canonical SMILES: CC1=CC(=NCCN1)C
• InChI: InChI=1S/C7H12N2/c1-6-5-7(2)9-4-3-8-6/h5,8H,3-4H2,1-2H3
• InChIKey: HQOXLKBFOCPYAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2,3-dihydro-1H-1,4-diazepine
• IUPAC Traditional name: 5,7-dimethyl-2,3-dihydro-1H-1,4-diazepine
• Synonyms: 5,7-Dimethyl-2,3-dihydro-1H-[1,4]diazepine

Database IDs

• MDL Number: MFCD07801158
• PubChem SID: 160981209
• PubChem CID: 81731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1947906
• LogD (pH = 7.4): -2.6182086
• Log P: 0.20471184
• Molar Refractivity: 40.0562 cm^3
• Polarizability: 14.517888 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false