1-{decahydropyrrolo[3,4-b]azepin-7-yl}ethan-1-one

• ChemBase ID: 62033
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: N1(C(=O)C)CC2C(C1)NCCCC2
• Canonical SMILES: CC(=O)N1CC2C(C1)CCCCN2
• InChI: InChI=1S/C10H18N2O/c1-8(13)12-6-9-4-2-3-5-11-10(9)7-12/h9-11H,2-7H2,1H3
• InChIKey: DSIBUSHANFBFHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{decahydropyrrolo[3,4-b]azepin-7-yl}ethan-1-one
• IUPAC Traditional name: 1-{octahydro-1H-pyrrolo[3,4-b]azepin-7-yl}ethanone
• Synonyms: 1-(Octahydro-pyrrolo[3,4-b]azepin-7-yl)-ethanone

Database IDs

• MDL Number: MFCD18381546
• PubChem SID: 162027772
• PubChem CID: 71298546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3164246
• LogD (pH = 7.4): -2.5250332
• Log P: -0.104209736
• Molar Refractivity: 51.4371 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false