N-cyclopropyl-2-nitroaniline

• ChemBase ID: 71402
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: [N+](=O)(c1c(NC2CC2)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1NC1CC1
• InChI: InChI=1S/C9H10N2O2/c12-11(13)9-4-2-1-3-8(9)10-7-5-6-7/h1-4,7,10H,5-6H2
• InChIKey: NPKZHUINIYQERL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-nitroaniline
• IUPAC Traditional name: N-cyclopropyl-2-nitroaniline
• Synonyms: N-Cyclopropyl-2-nitroaniline

Database IDs

• CAS Number: 55432-23-0
• MDL Number: MFCD06149982
• PubChem SID: 162036992
• PubChem CID: 10487549

CALCULATED PROPERTIES

• Acid pKa: 13.079147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5015726
• LogD (pH = 7.4): 2.5015726
• Log P: 2.5015726
• Molar Refractivity: 50.7877 cm^3
• Polarizability: 18.140911 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 2.766

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: >97%; 95%; 97%