4-chloro-N-(cyclopropylmethyl)-3-nitroaniline

• ChemBase ID: 265259
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: [N+](=O)(c1cc(NCC2CC2)ccc1Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(NCC2CC2)ccc1Cl
• InChI: InChI=1S/C10H11ClN2O2/c11-9-4-3-8(5-10(9)13(14)15)12-6-7-1-2-7/h3-5,7,12H,1-2,6H2
• InChIKey: AKHSYBHJMONUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(cyclopropylmethyl)-3-nitroaniline
• IUPAC Traditional name: 4-chloro-N-(cyclopropylmethyl)-3-nitroaniline
• Synonyms: 4-chloro-N-(cyclopropylmethyl)-3-nitroaniline

Database IDs

• MDL Number: MFCD12038222
• PubChem SID: 164321169
• PubChem CID: 43719534

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.764258
• LogD (pH = 7.4): 2.7705493
• Log P: 2.7706301
• Molar Refractivity: 60.3233 cm^3
• Polarizability: 21.913193 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.674

Product Information

• Purity: 95%