2,4-diisocyanato-1-methyl-benzene; ethane-1,2-diol; hexanedioic acid

Systemtic Name: 2,4-diisocyanato-1-methyl-benzene; ethane-1,2-diol; hexanedioic acid Openeye Name: adipic acid; 2,4-diisocyanato-1-methyl-benzene; ethylene glycol CAS Name: 2,4-diisocyanato-1-methylbenzene; ethane-1,2-diol; hexanedioic acid IUPAC Name: 2,4-diisocyanato-1-methylbenzene; ethane-1,2-diol; hexanedioic acid Traditional Name: adipic acid; 2,4-diisocyanato-1-methyl-benzene; ethylene glycol Formula: C17H22N2O8 MolecularWeight: 382.36518

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)N=C=O)N=C=O.C(CCC(=O)O)CC(=O)O.C(CO)O

Isomeric SMILES

CC1=C(C=C(C=C1)N=C=O)N=C=O.C(CCC(=O)O)CC(=O)O.C(CO)O

InChI

InChI=1S/C9H6N2O2.C6H10O4.C2H6O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;7-5(8)3-1-2-4-6(9)10;3-1-2-4/h2-4H,1H3;1-4H2,(H,7,8)(H,9,10);3-4H,1-2H2