methyl 4-(1-nitro-2-oxidanyl-butyl)benzoate

Systemtic Name: methyl 4-(1-nitro-2-oxidanyl-butyl)benzoate Openeye Name: methyl 4-(2-hydroxy-1-nitro-butyl)benzoate CAS Name: 4-(2-hydroxy-1-nitrobutyl)benzoic acid methyl ester IUPAC Name: methyl 4-(2-hydroxy-1-nitrobutyl)benzoate Traditional Name: 4-(2-hydroxy-1-nitro-butyl)benzoic acid methyl ester Formula: C12H15NO5 MolecularWeight: 253.2512

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(C1=CC=C(C=C1)C(=O)OC)[N+](=O)[O-])O

Isomeric SMILES

CCC(C(C1=CC=C(C=C1)C(=O)OC)[N+](=O)[O-])O

InChI

InChI=1S/C12H15NO5/c1-3-10(14)11(13(16)17)8-4-6-9(7-5-8)12(15)18-2/h4-7,10-11,14H,3H2,1-2H3