butane-1,4-diol; 1-isocyanato-3-[(3-isocyanatophenyl)methyl]benzene; oxepan-2-one

Systemtic Name: butane-1,4-diol; 1-isocyanato-3-[(3-isocyanatophenyl)methyl]benzene; oxepan-2-one Openeye Name: butane-1,4-diol; 1-isocyanato-3-[(3-isocyanatophenyl)methyl]benzene; oxepan-2-one CAS Name: butane-1,4-diol; 1-isocyanato-3-[(3-isocyanatophenyl)methyl]benzene; 2-oxepanone IUPAC Name: butane-1,4-diol; 1-isocyanato-3-[(3-isocyanatophenyl)methyl]benzene; oxepan-2-one Traditional Name: butane-1,4-diol; 1-isocyanato-3-(3-isocyanatobenzyl)benzene; oxepan-2-one Formula: C25H30N2O6 MolecularWeight: 454.5155

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)OCC1.C1=CC(=CC(=C1)N=C=O)CC2=CC(=CC=C2)N=C=O.C(CCO)CO

Isomeric SMILES

C1CCC(=O)OCC1.C1=CC(=CC(=C1)N=C=O)CC2=CC(=CC=C2)N=C=O.C(CCO)CO

InChI

InChI=1S/C15H10N2O2.C6H10O2.C4H10O2/c18-10-16-14-5-1-3-12(8-14)7-13-4-2-6-15(9-13)17-11-19;7-6-4-2-1-3-5-8-6;5-3-1-2-4-6/h1-6,8-9H,7H2;1-5H2;5-6H,1-4H2