ethyl 4-(2-cyano-4-nitrophenyl)piperazine-1-carboxylate

• ChemBase ID: 33980
• Molecular Formular: C14H16N4O4
• Molecular Mass: 304.30124
• Monoisotopic Mass: 304.11715501
• SMILES: [N+](=O)(c1cc(c(N2CCN(C(=O)OCC)CC2)cc1)C#N)[O-]
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1ccc(cc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C14H16N4O4/c1-2-22-14(19)17-7-5-16(6-8-17)13-4-3-12(18(20)21)9-11(13)10-15/h3-4,9H,2,5-8H2,1H3
• InChIKey: GSZRXMRHQAQEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07837383
• PubChem SID: 160997287
• PubChem CID: 4811244

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9274831
• LogD (pH = 7.4): 1.9274831
• Log P: 1.9274831
• Molar Refractivity: 80.2264 cm^3
• Polarizability: 29.32724 Å^3
• Polar Surface Area: 102.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false