2-(3-methylpiperidin-1-yl)-5-nitrobenzonitrile

• ChemBase ID: 33985
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: [N+](=O)(c1cc(c(N2CC(CCC2)C)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N1CCCC(C1)C)[N+](=O)[O-]
• InChI: InChI=1S/C13H15N3O2/c1-10-3-2-6-15(9-10)13-5-4-12(16(17)18)7-11(13)8-14/h4-5,7,10H,2-3,6,9H2,1H3
• InChIKey: APLJWVBOLYEGMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpiperidin-1-yl)-5-nitrobenzonitrile
• IUPAC Traditional name: 2-(3-methylpiperidin-1-yl)-5-nitrobenzonitrile
• Synonyms: 2-(3-Methylpiperidin-1-yl)-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD04539992
• PubChem SID: 160997292
• PubChem CID: 4355550

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.092709
• LogD (pH = 7.4): 3.092709
• Log P: 3.092709
• Molar Refractivity: 70.1465 cm^3
• Polarizability: 25.490131 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