2H-1,3-diazepine

• ChemBase ID: 125124
• Molecular Formular: C5H6N2
• Molecular Mass: 94.11454
• Monoisotopic Mass: 94.0530982
• SMILES: C1N=CC=CC=N1
• Canonical SMILES: C1N=CC=CC=N1
• InChI: InChI=1S/C5H6N2/c1-2-4-7-5-6-3-1/h1-4H,5H2
• InChIKey: MSRJJSCOWHWGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-diazepine
• IUPAC Traditional name: 1,3-diazepine
• Synonyms: 1,3-Diazepine

Database IDs

• PubChem SID: 162219474
• PubChem CID: 21940724
• Chemspider ID: 10696338
• Wikipedia Title: 1,3-Diazepine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.0066880193
• LogD (pH = 7.4): 0.052488036
• Log P: 0.053104322
• Molar Refractivity: 29.5043 cm^3
• Polarizability: 10.422352 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true