2,2-bis(hydroxymethyl)propane-1,3-diol; 1,3-diisocyanato-2-methyl-benzene; oxepan-2-one

Systemtic Name: 2,2-bis(hydroxymethyl)propane-1,3-diol; 1,3-diisocyanato-2-methyl-benzene; oxepan-2-one Openeye Name: 2,2-bis(hydroxymethyl)propane-1,3-diol; 1,3-diisocyanato-2-methyl-benzene; oxepan-2-one CAS Name: 2,2-bis(hydroxymethyl)propane-1,3-diol; 1,3-diisocyanato-2-methylbenzene; 2-oxepanone IUPAC Name: 2,2-bis(hydroxymethyl)propane-1,3-diol; 1,3-diisocyanato-2-methylbenzene; oxepan-2-one Traditional Name: 1,3-diisocyanato-2-methyl-benzene; 2,2-dimethylolpropane-1,3-diol; oxepan-2-one Formula: C20H28N2O8 MolecularWeight: 424.44492

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1N=C=O)N=C=O.C1CCC(=O)OCC1.C(C(CO)(CO)CO)O

Isomeric SMILES

CC1=C(C=CC=C1N=C=O)N=C=O.C1CCC(=O)OCC1.C(C(CO)(CO)CO)O

InChI

InChI=1S/C9H6N2O2.C6H10O2.C5H12O4/c1-7-8(10-5-12)3-2-4-9(7)11-6-13;7-6-4-2-1-3-5-8-6;6-1-5(2-7,3-8)4-9/h2-4H,1H3;1-5H2;6-9H,1-4H2