2-(2-methylpiperidin-1-yl)-5-nitrobenzonitrile

• ChemBase ID: 33987
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: [N+](=O)(c1cc(c(N2C(C)CCCC2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N1CCCCC1C)[N+](=O)[O-]
• InChI: InChI=1S/C13H15N3O2/c1-10-4-2-3-7-15(10)13-6-5-12(16(17)18)8-11(13)9-14/h5-6,8,10H,2-4,7H2,1H3
• InChIKey: RUIZUCCFRARZAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylpiperidin-1-yl)-5-nitrobenzonitrile
• IUPAC Traditional name: 2-(2-methylpiperidin-1-yl)-5-nitrobenzonitrile
• Synonyms: 2-(2-Methylpiperidin-1-yl)-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD04690485
• PubChem SID: 160997294
• PubChem CID: 4320144

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.1443112
• LogD (pH = 7.4): 3.1443112
• Log P: 3.1443112
• Molar Refractivity: 70.0937 cm^3
• Polarizability: 25.490015 Å^3
• Polar Surface Area: 72.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false