ethyl 4-(azepan-1-yl)-3-nitrobenzoate

• ChemBase ID: 22151
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: c1(ccc(c(c1)[N+](=O)[O-])N1CCCCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])N1CCCCCC1
• InChI: InChI=1S/C15H20N2O4/c1-2-21-15(18)12-7-8-13(14(11-12)17(19)20)16-9-5-3-4-6-10-16/h7-8,11H,2-6,9-10H2,1H3
• InChIKey: IIVYEGMLNKSGBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(azepan-1-yl)-3-nitrobenzoate
• IUPAC Traditional name: ethyl 4-(azepan-1-yl)-3-nitrobenzoate
• Synonyms: Ethyl 4-(hexamethyleneimin-1-yl)-3-nitrobenzoate; Ethyl 4-(azepan-1-yl)-3-nitrobenzoate; Ethyl 3-Nitro-4-(azepan-1-yl)benzoate

Database IDs

• MDL Number: MFCD09038311
• PubChem SID: 160985458
• PubChem CID: 12493643

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6764896
• LogD (pH = 7.4): 3.6764936
• Log P: 3.6764936
• Molar Refractivity: 81.3282 cm^3
• Polarizability: 29.945755 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false