5-nitro-2-(propan-2-yl)aniline

• ChemBase ID: 292848
• Molecular Formular: C9H12N2O2
• Molecular Mass: 180.20378
• Monoisotopic Mass: 180.08987763
• SMILES: Nc1cc([N+](=O)[O-])ccc1C(C)C
• Canonical SMILES: CC(c1ccc(cc1N)[N+](=O)[O-])C
• InChI: InChI=1S/C9H12N2O2/c1-6(2)8-4-3-7(11(12)13)5-9(8)10/h3-6H,10H2,1-2H3
• InChIKey: VKEVGYZHNPSPOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2-(propan-2-yl)aniline
• IUPAC Traditional name: 2-isopropyl-5-nitroaniline
• Synonyms: 2-Isopropyl-5-nitroaniline

Database IDs

• CAS Number: 132475-93-5
• PubChem SID: 180678379
• PubChem CID: 18980108

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3292484
• LogD (pH = 7.4): 2.3293123
• Log P: 2.3293133
• Molar Refractivity: 51.2697 cm^3
• Polarizability: 18.782417 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%