1,3-diisocyanato-2-methyl-benzene; ethane-1,2-diol; hexanedioic acid; propane-1,2-diol

Systemtic Name: 1,3-diisocyanato-2-methyl-benzene; ethane-1,2-diol; hexanedioic acid; propane-1,2-diol Openeye Name: adipic acid; 1,3-diisocyanato-2-methyl-benzene; ethylene glycol; propane-1,2-diol CAS Name: 1,3-diisocyanato-2-methylbenzene; ethane-1,2-diol; hexanedioic acid; propane-1,2-diol IUPAC Name: 1,3-diisocyanato-2-methylbenzene; ethane-1,2-diol; hexanedioic acid; propane-1,2-diol Traditional Name: adipic acid; 1,3-diisocyanato-2-methyl-benzene; ethylene glycol; propane-1,2-diol Formula: C20H30N2O10 MolecularWeight: 458.4596

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC=C1N=C=O)N=C=O.CC(CO)O.C(CCC(=O)O)CC(=O)O.C(CO)O

Isomeric SMILES

CC1=C(C=CC=C1N=C=O)N=C=O.CC(CO)O.C(CCC(=O)O)CC(=O)O.C(CO)O

InChI

InChI=1S/C9H6N2O2.C6H10O4.C3H8O2.C2H6O2/c1-7-8(10-5-12)3-2-4-9(7)11-6-13;7-5(8)3-1-2-4-6(9)10;1-3(5)2-4;3-1-2-4/h2-4H,1H3;1-4H2,(H,7,8)(H,9,10);3-5H,2H2,1H3;3-4H,1-2H2