2-(benzylamino)-5-nitrobenzonitrile

• ChemBase ID: 33946
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: [N+](=O)(c1cc(C#N)c(NCc2ccccc2)cc1)[O-]
• Canonical SMILES: N#Cc1cc(ccc1NCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11N3O2/c15-9-12-8-13(17(18)19)6-7-14(12)16-10-11-4-2-1-3-5-11/h1-8,16H,10H2
• InChIKey: PQBGADRPVXUZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-5-nitrobenzonitrile
• IUPAC Traditional name: 2-(benzylamino)-5-nitrobenzonitrile
• Synonyms: 2-(Benzylamino)-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD07832172
• PubChem SID: 160997253
• PubChem CID: 9186747

CALCULATED PROPERTIES

• Acid pKa: 12.549658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9665775
• LogD (pH = 7.4): 2.9665775
• Log P: 2.9665775
• Molar Refractivity: 73.9107 cm^3
• Polarizability: 26.589922 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false