5H,6H,7H,8H,9H-imidazo[1,2-a]azepine-3-carbaldehyde

• ChemBase ID: 90799
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: n1c2CCCCCn2c(c1)C=O
• Canonical SMILES: O=Cc1cnc2n1CCCCC2
• InChI: InChI=1S/C9H12N2O/c12-7-8-6-10-9-4-2-1-3-5-11(8)9/h6-7H,1-5H2
• InChIKey: OSYKOLZHMZYEHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5H,6H,7H,8H,9H-imidazo[1,2-a]azepine-3-carbaldehyde
• IUPAC Traditional name: 5H,6H,7H,8H,9H-imidazo[1,2-a]azepine-3-carbaldehyde
• Synonyms: 6,7,8,9-Tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxaldehyde 95%

Database IDs

• MDL Number: MFCD08235197
• PubChem SID: 162077530
• PubChem CID: 26967189

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6314886
• LogD (pH = 7.4): 0.94364226
• Log P: 0.9501603
• Molar Refractivity: 46.909 cm^3
• Polarizability: 17.369839 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true