5-nitro-2-(pyrrolidin-1-yl)benzonitrile

• ChemBase ID: 33998
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: [N+](=O)(c1cc(c(N2CCCC2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N1CCCC1)[N+](=O)[O-]
• InChI: InChI=1S/C11H11N3O2/c12-8-9-7-10(14(15)16)3-4-11(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
• InChIKey: LQNJKMAVTCVCCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(pyrrolidin-1-yl)benzonitrile
• IUPAC Traditional name: 5-nitro-2-(pyrrolidin-1-yl)benzonitrile
• Synonyms: 5-Nitro-2-pyrrolidin-1-ylbenzonitrile

Database IDs

• MDL Number: MFCD02930952
• PubChem SID: 160997305
• PubChem CID: 2899490

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2831676
• LogD (pH = 7.4): 2.2831676
• Log P: 2.2831676
• Molar Refractivity: 61.0739 cm^3
• Polarizability: 21.821981 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