1-(4-nitrophenyl)-1,4-diazepane

• ChemBase ID: 117676
• Molecular Formular: C11H15N3O2
• Molecular Mass: 221.2557
• Monoisotopic Mass: 221.11642674
• SMILES: [N+](=O)(c1ccc(N2CCCNCC2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)N1CCNCCC1
• InChI: InChI=1S/C11H15N3O2/c15-14(16)11-4-2-10(3-5-11)13-8-1-6-12-7-9-13/h2-5,12H,1,6-9H2
• InChIKey: LIQIZDGKPDHEPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-nitrophenyl)-1,4-diazepane
• Synonyms: 1-(4-nitrophenyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD00448001
• PubChem SID: 162091103
• PubChem CID: 5055950

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6442538
• LogD (pH = 7.4): -0.64981085
• Log P: 1.5453053
• Molar Refractivity: 63.4321 cm^3
• Polarizability: 23.337181 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.455

Product Information

• Purity: 95+%