3-nitro-4-(piperidin-1-yl)benzonitrile

• ChemBase ID: 123137
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1([N+](=O)[O-])c(N2CCCCC2)ccc(c1)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])N1CCCCC1
• InChI: InChI=1S/C12H13N3O2/c13-9-10-4-5-11(12(8-10)15(16)17)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
• InChIKey: NVYLIFFJNJWOSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-(piperidin-1-yl)benzonitrile
• IUPAC Traditional name: 3-nitro-4-(piperidin-1-yl)benzonitrile
• Synonyms: 3-nitro-4-(piperidin-1-yl)benzonitrile

Database IDs

• PubChem SID: 162217490
• PubChem CID: 3351113

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.727736
• LogD (pH = 7.4): 2.7277362
• Log P: 2.7277362
• Molar Refractivity: 65.6749 cm^3
• Polarizability: 23.65594 Å^3
• Polar Surface Area: 72.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true