2-(3-nitrophenyl)-2-(pyrrolidin-1-yl)acetonitrile

• ChemBase ID: 33639
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: [N+](=O)(c1cc(C(N2CCCC2)C#N)ccc1)[O-]
• Canonical SMILES: N#CC(c1cccc(c1)[N+](=O)[O-])N1CCCC1
• InChI: InChI=1S/C12H13N3O2/c13-9-12(14-6-1-2-7-14)10-4-3-5-11(8-10)15(16)17/h3-5,8,12H,1-2,6-7H2
• InChIKey: CTMPSAKTWCHPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)-2-(pyrrolidin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(3-nitrophenyl)-2-(pyrrolidin-1-yl)acetonitrile
• Synonyms: (3-Nitrophenyl)(pyrrolidin-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD12026897
• PubChem SID: 160996946
• PubChem CID: 13352464

CALCULATED PROPERTIES

• Acid pKa: 13.086052
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9724407
• LogD (pH = 7.4): 2.0078413
• Log P: 2.0083127
• Molar Refractivity: 64.2756 cm^3
• Polarizability: 23.88221 Å^3
• Polar Surface Area: 72.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false