(2E)-1-N-methyl-2-N-[(3-nitrophenyl)methylidene]benzene-1,2-diamine

• ChemBase ID: 260450
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: [N+](=O)(c1cc(/C=N/c2c(NC)cccc2)ccc1)[O-]
• Canonical SMILES: CNc1ccccc1/N=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H13N3O2/c1-15-13-7-2-3-8-14(13)16-10-11-5-4-6-12(9-11)17(18)19/h2-10,15H,1H3/b16-10+
• InChIKey: CYRZJTLDELRICR-MHWRWJLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-N-methyl-2-N-[(3-nitrophenyl)methylidene]benzene-1,2-diamine
• IUPAC Traditional name: (2E)-1-N-methyl-2-N-[(3-nitrophenyl)methylidene]benzene-1,2-diamine
• Synonyms: (2E)-1-N-methyl-2-N-[(3-nitrophenyl)methylidene]benzene-1,2-diamine

Database IDs

• MDL Number: MFCD12197210
• PubChem SID: 164316360
• PubChem CID: 45791589

CALCULATED PROPERTIES

• Acid pKa: 19.525726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2596142
• LogD (pH = 7.4): 3.2602608
• Log P: 3.260269
• Molar Refractivity: 78.9061 cm^3
• Polarizability: 27.297485 Å^3
• Polar Surface Area: 70.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.092

Product Information

• Purity: 95%