1-isocyanato-4-methoxy-2-nitrobenzene

• ChemBase ID: 35906
• Molecular Formular: C8H6N2O4
• Molecular Mass: 194.14424
• Monoisotopic Mass: 194.03275668
• SMILES: [N+](=O)(c1cc(ccc1N=C=O)OC)[O-]
• Canonical SMILES: O=C=Nc1ccc(cc1[N+](=O)[O-])OC
• InChI: InChI=1S/C8H6N2O4/c1-14-6-2-3-7(9-5-11)8(4-6)10(12)13/h2-4H,1H3
• InChIKey: FSQHKLWMIIFYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 117162-85-3
• MDL Number: MFCD01863696
• PubChem SID: 160999213
• PubChem CID: 4428210

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6651144
• LogD (pH = 7.4): 1.6651144
• Log P: 1.6651144
• Molar Refractivity: 48.9179 cm^3
• Polarizability: 17.170488 Å^3
• Polar Surface Area: 84.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false