2-[3-(2-nitro-1-oxidanyl-ethyl)phenyl]ethyl benzoate

Systemtic Name: 2-[3-(2-nitro-1-oxidanyl-ethyl)phenyl]ethyl benzoate Openeye Name: 2-[3-(1-hydroxy-2-nitro-ethyl)phenyl]ethyl benzoate CAS Name: benzoic acid 2-[3-(1-hydroxy-2-nitroethyl)phenyl]ethyl ester IUPAC Name: 2-[3-(1-hydroxy-2-nitroethyl)phenyl]ethyl benzoate Traditional Name: benzoic acid 2-[3-(1-hydroxy-2-nitro-ethyl)phenyl]ethyl ester Formula: C17H17NO5 MolecularWeight: 315.32058

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)OCCC2=CC(=CC=C2)C(C[N+](=O)[O-])O

Isomeric SMILES

C1=CC=C(C=C1)C(=O)OCCC2=CC(=CC=C2)C(C[N+](=O)[O-])O

InChI

InChI=1S/C17H17NO5/c19-16(12-18(21)22)15-8-4-5-13(11-15)9-10-23-17(20)14-6-2-1-3-7-14/h1-8,11,16,19H,9-10,12H2