1,2-bis(isocyanatomethyl)benzene; butane-1,4-diol; hexanedioic acid

Systemtic Name: 1,2-bis(isocyanatomethyl)benzene; butane-1,4-diol; hexanedioic acid Openeye Name: adipic acid; 1,2-bis(isocyanatomethyl)benzene; butane-1,4-diol CAS Name: 1,2-bis(isocyanatomethyl)benzene; butane-1,4-diol; hexanedioic acid IUPAC Name: 1,2-bis(isocyanatomethyl)benzene; butane-1,4-diol; hexanedioic acid Traditional Name: adipic acid; 1,2-bis(isocyanatomethyl)benzene; butane-1,4-diol Formula: C20H28N2O8 MolecularWeight: 424.44492

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)CN=C=O)CN=C=O.C(CCC(=O)O)CC(=O)O.C(CCO)CO

Isomeric SMILES

C1=CC=C(C(=C1)CN=C=O)CN=C=O.C(CCC(=O)O)CC(=O)O.C(CCO)CO

InChI

InChI=1S/C10H8N2O2.C6H10O4.C4H10O2/c13-7-11-5-9-3-1-2-4-10(9)6-12-8-14;7-5(8)3-1-2-4-6(9)10;5-3-1-2-4-6/h1-4H,5-6H2;1-4H2,(H,7,8)(H,9,10);5-6H,1-4H2