7-nitro-3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol hydrochloride

Systemtic Name: 7-nitro-3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol hydrochloride Openeye Name: 3-[(isopropylamino)methyl]-7-nitro-2,4-dihydro-1,5-benzodioxepin-3-ol hydrochloride CAS Name: 7-nitro-3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol hydrochloride IUPAC Name: 7-nitro-3-[(propan-2-ylamino)methyl]-2,4-dihydro-1,5-benzodioxepin-3-ol hydrochloride Traditional Name: 3-[(isopropylamino)methyl]-7-nitro-2,4-dihydro-1,5-benzodioxepin-3-ol hydrochloride Formula: C13H19ClN2O5 MolecularWeight: 318.75336

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NCC1(COC2=C(C=C(C=C2)[N+](=O)[O-])OC1)O.Cl

Isomeric SMILES

CC(C)NCC1(COC2=C(C=C(C=C2)[N+](=O)[O-])OC1)O.Cl

InChI

InChI=1S/C13H18N2O5.ClH/c1-9(2)14-6-13(16)7-19-11-4-3-10(15(17)18)5-12(11)20-8-13;/h3-5,9,14,16H,6-8H2,1-2H3;1H