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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC1=CC=C(C=C1)C(=O)OC)([N+](=O)[O-])O

Isomeric SMILES

CCC(CC1=CC=C(C=C1)C(=O)OC)([N+](=O)[O-])O

InChI

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