5-nitro-2-(propylamino)benzonitrile

• ChemBase ID: 33938
• Molecular Formular: C10H11N3O2
• Molecular Mass: 205.21324
• Monoisotopic Mass: 205.08512661
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCC)[O-]
• Canonical SMILES: CCCNc1ccc(cc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O2/c1-2-5-12-10-4-3-9(13(14)15)6-8(10)7-11/h3-4,6,12H,2,5H2,1H3
• InChIKey: JWUDRLMEHXUGFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(propylamino)benzonitrile
• IUPAC Traditional name: 5-nitro-2-(propylamino)benzonitrile
• Synonyms: 5-Nitro-2-(propylamino)benzonitrile

Database IDs

• MDL Number: MFCD08547597
• PubChem SID: 160997245
• PubChem CID: 16459918

CALCULATED PROPERTIES

• Acid pKa: 14.370776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1214345
• LogD (pH = 7.4): 2.1214347
• Log P: 2.1214347
• Molar Refractivity: 58.5707 cm^3
• Polarizability: 20.70672 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