N-cyclopentyl-3-nitroaniline

• ChemBase ID: 272433
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: [N+](=O)(c1cc(NC2CCCC2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)NC1CCCC1
• InChI: InChI=1S/C11H14N2O2/c14-13(15)11-7-3-6-10(8-11)12-9-4-1-2-5-9/h3,6-9,12H,1-2,4-5H2
• InChIKey: ZAYNDVNQMDINGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-3-nitroaniline
• IUPAC Traditional name: N-cyclopentyl-3-nitroaniline
• Synonyms: N-cyclopentyl-3-nitroaniline

Database IDs

• MDL Number: MFCD12173914
• PubChem SID: 164328343
• PubChem CID: 43427653

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7347803
• LogD (pH = 7.4): 2.740635
• Log P: 2.74071
• Molar Refractivity: 59.9897 cm^3
• Polarizability: 21.809881 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.504

Product Information

• Purity: 95%