1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene

• ChemBase ID: 110475
• Molecular Formular: C16H12N2O4
• Molecular Mass: 296.27748
• Monoisotopic Mass: 296.07970687
• SMILES: COc1c(ccc(c1)c1cc(OC)c(cc1)N=C=O)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1OC)c1ccc(c(c1)OC)N=C=O
• InChI: InChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3
• InChIKey: QZWKEPYTBWZJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene
• IUPAC Traditional name: 1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene
• Synonyms: DIANSIDINE DIISOCYANATE

Database IDs

• CAS Number: 91-93-0
• PubChem SID: 162096033
• PubChem CID: 7069

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.12424
• LogD (pH = 7.4): 3.12424
• Log P: 3.12424
• Molar Refractivity: 82.2646 cm^3
• Polarizability: 30.928915 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215172

MP Biomedicals Rare Chemical collection