N-(2H3)methyl-2-nitroaniline

• ChemBase ID: 174039
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1cccc(c1[N+](=O)[O-])NC
• Canonical SMILES: CNc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O2/c1-8-6-4-2-3-5-7(6)9(10)11/h2-5,8H,1H3
• InChIKey: KFBOUJZFFJDYTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^2H₃)methyl-2-nitroaniline
• IUPAC Traditional name: N-(^2H₃)methyl-2-nitroaniline
• Synonyms: N-(Methyl-d3)-2-nitro-benzenamine; o-Nitro-N-methylaniline-d3; o-(Methylamino)nitrobenzene-d3; N-Methyl-o-nitroaniline-d3; NSC 86672-d3; N-Methyl-2-nitroaniline-d3

Database IDs

• CAS Number: 112333-14-9
• PubChem SID: 164229949
• PubChem CID: 45039854

CALCULATED PROPERTIES

• Acid pKa: 14.852331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.036008
• LogD (pH = 7.4): 2.0360081
• Log P: 2.0360081
• Molar Refractivity: 43.5765 cm^3
• Polarizability: 15.19359 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Redish Powder