4-(cyclopropylmethyl)-1,4-diazepan-5-one

• ChemBase ID: 50434
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: N1(C(=O)CCNCC1)CC1CC1
• Canonical SMILES: O=C1CCNCCN1CC1CC1
• InChI: InChI=1S/C9H16N2O/c12-9-3-4-10-5-6-11(9)7-8-1-2-8/h8,10H,1-7H2
• InChIKey: OBWWBEKDKLXONJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1,4-diazepan-5-one
• Synonyms: 4-(Cyclopropylmethyl)-1,4-diazepan-5-one

Database IDs

• MDL Number: MFCD09054769
• PubChem SID: 162055197
• PubChem CID: 53409934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.784253
• LogD (pH = 7.4): -1.0521587
• Log P: -0.22842059
• Molar Refractivity: 47.066 cm^3
• Polarizability: 18.585028 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false