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

• ChemBase ID: 123124
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1([N+](=O)[O-])c(N2CCCC2)ccc(c1)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C11H11N3O2/c12-8-9-3-4-10(11(7-9)14(15)16)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
• InChIKey: KSBKQXQQUQWJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217477
• PubChem CID: 2898886

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2831674
• LogD (pH = 7.4): 2.2831676
• Log P: 2.2831676
• Molar Refractivity: 61.0739 cm^3
• Polarizability: 21.822702 Å^3
• Polar Surface Area: 72.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true