4-isocyanato-2-methyl-1-nitrobenzene

• ChemBase ID: 254231
• Molecular Formular: C8H6N2O3
• Molecular Mass: 178.14484
• Monoisotopic Mass: 178.03784206
• SMILES: [N+](=O)(c1c(cc(N=C=O)cc1)C)[O-]
• Canonical SMILES: O=C=Nc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H6N2O3/c1-6-4-7(9-5-11)2-3-8(6)10(12)13/h2-4H,1H3
• InChIKey: HAMUBUDCZMYIOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-2-methyl-1-nitrobenzene
• IUPAC Traditional name: 4-isocyanato-2-methyl-1-nitrobenzene
• Synonyms: 4-isocyanato-2-methyl-1-nitrobenzene

Database IDs

• MDL Number: MFCD00041240
• PubChem SID: 164310141
• PubChem CID: 16228035

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.336207
• LogD (pH = 7.4): 2.3362072
• Log P: 2.3362072
• Molar Refractivity: 47.4959 cm^3
• Polarizability: 16.353657 Å^3
• Polar Surface Area: 75.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.077

Product Information

• Purity: 95%