ethyl 1-(2-cyano-4-nitrophenyl)piperidine-3-carboxylate

• ChemBase ID: 33984
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: [N+](=O)(c1cc(c(N2CC(C(=O)OCC)CCC2)cc1)C#N)[O-]
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1ccc(cc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C15H17N3O4/c1-2-22-15(19)11-4-3-7-17(10-11)14-6-5-13(18(20)21)8-12(14)9-16/h5-6,8,11H,2-4,7,10H2,1H3
• InChIKey: CSEZEUWKFYKQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-cyano-4-nitrophenyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-cyano-4-nitrophenyl)piperidine-3-carboxylate
• Synonyms: Ethyl 1-(2-cyano-4-nitrophenyl)piperidine-3-carboxylate

Database IDs

• MDL Number: MFCD04631414
• PubChem SID: 160997291
• PubChem CID: 3989243

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.60909
• LogD (pH = 7.4): 2.60909
• Log P: 2.60909
• Molar Refractivity: 81.2785 cm^3
• Polarizability: 29.995531 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false