5-nitro-2-(pentylamino)benzonitrile

• ChemBase ID: 33940
• Molecular Formular: C12H15N3O2
• Molecular Mass: 233.2664
• Monoisotopic Mass: 233.11642674
• SMILES: [N+](=O)(c1cc(C#N)c(cc1)NCCCCC)[O-]
• Canonical SMILES: CCCCCNc1ccc(cc1C#N)[N+](=O)[O-]
• InChI: InChI=1S/C12H15N3O2/c1-2-3-4-7-14-12-6-5-11(15(16)17)8-10(12)9-13/h5-6,8,14H,2-4,7H2,1H3
• InChIKey: OFRVLJVTLVIBLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09455389
• PubChem SID: 160997247
• PubChem CID: 17221327

CALCULATED PROPERTIES

• Acid pKa: 14.352464
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0105717
• LogD (pH = 7.4): 3.010572
• Log P: 3.010572
• Molar Refractivity: 67.7727 cm^3
• Polarizability: 24.375477 Å^3
• Polar Surface Area: 81.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false