1H-1,2-diazepine

• ChemBase ID: 125101
• Molecular Formular: C5H6N2
• Molecular Mass: 94.11454
• Monoisotopic Mass: 94.0530982
• SMILES: N1=CC=CC=CN1
• Canonical SMILES: C1=CC=CC=NN1
• InChI: InChI=1S/C5H6N2/c1-2-4-6-7-5-3-1/h1-6H
• InChIKey: LRANPJDWHYRCER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,2-diazepine
• IUPAC Traditional name: 1,2-diazepine
• Synonyms: 1,2-Diazepine

Database IDs

• CAS Number: 12688-68-5
• PubChem SID: 162219451
• PubChem CID: 166734
• Chemspider ID: 145874
• Wikipedia Title: 1,2-Diazepine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5491304
• LogD (pH = 7.4): -0.010821172
• Log P: 0.23927408
• Molar Refractivity: 41.2697 cm^3
• Polarizability: 10.5910425 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true