N-cyclopentyl-4-nitroaniline

• ChemBase ID: 267827
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: [N+](=O)(c1ccc(NC2CCCC2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)NC1CCCC1
• InChI: InChI=1S/C11H14N2O2/c14-13(15)11-7-5-10(6-8-11)12-9-3-1-2-4-9/h5-9,12H,1-4H2
• InChIKey: CBVVMRGBJNMFOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-4-nitroaniline
• IUPAC Traditional name: N-cyclopentyl-4-nitroaniline
• Synonyms: N-cyclopentyl-4-nitroaniline

Database IDs

• MDL Number: MFCD01463611
• PubChem SID: 164323737
• PubChem CID: 4426323

CALCULATED PROPERTIES

• Acid pKa: 17.161549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7406998
• LogD (pH = 7.4): 2.7407098
• Log P: 2.74071
• Molar Refractivity: 59.9897 cm^3
• Polarizability: 21.808916 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.504

Product Information

• Purity: 95%