4,4-dimethyl-7-nitro-6-(4-pyridin-2-ylsulfanylbutoxy)-1H-3,1-benzoxazin-2-one

Systemtic Name: 4,4-dimethyl-7-nitro-6-(4-pyridin-2-ylsulfanylbutoxy)-1H-3,1-benzoxazin-2-one Openeye Name: 4,4-dimethyl-7-nitro-6-[4-(2-pyridylsulfanyl)butoxy]-1H-3,1-benzoxazin-2-one CAS Name: 4,4-dimethyl-7-nitro-6-[4-(2-pyridinylthio)butoxy]-1H-3,1-benzoxazin-2-one IUPAC Name: 4,4-dimethyl-7-nitro-6-(4-pyridin-2-ylsulfanylbutoxy)-1H-3,1-benzoxazin-2-one Traditional Name: 4,4-dimethyl-7-nitro-6-[4-(2-pyridylthio)butoxy]-1H-3,1-benzoxazin-2-one Formula: C19H21N3O5S MolecularWeight: 403.45214

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC(=C(C=C2NC(=O)O1)[N+](=O)[O-])OCCCCSC3=CC=CC=N3)C

Isomeric SMILES

CC1(C2=CC(=C(C=C2NC(=O)O1)[N+](=O)[O-])OCCCCSC3=CC=CC=N3)C

InChI

InChI=1S/C19H21N3O5S/c1-19(2)13-11-16(15(22(24)25)12-14(13)21-18(23)27-19)26-9-5-6-10-28-17-7-3-4-8-20-17/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,21,23)