azepan-2-one; 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol

Systemtic Name: azepan-2-one; 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol Openeye Name: azepan-2-one; 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol CAS Name: 2-azepanone; 1,3-diisocyanato-2-methylbenzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol IUPAC Name: azepan-2-one; 1,3-diisocyanato-2-methylbenzene; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol Traditional Name: azepan-2-one; 1,3-diisocyanato-2-methyl-benzene; 2-ethyl-2-methylol-propane-1,3-diol Formula: C21H31N3O6 MolecularWeight: 421.48734

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CO)(CO)CO.CC1=C(C=CC=C1N=C=O)N=C=O.C1CCC(=O)NCC1

Isomeric SMILES

CCC(CO)(CO)CO.CC1=C(C=CC=C1N=C=O)N=C=O.C1CCC(=O)NCC1

InChI

InChI=1S/C9H6N2O2.C6H11NO.C6H14O3/c1-7-8(10-5-12)3-2-4-9(7)11-6-13;8-6-4-2-1-3-5-7-6;1-2-6(3-7,4-8)5-9/h2-4H,1H3;1-5H2,(H,7,8);7-9H,2-5H2,1H3