2-methyl-3,5-dinitro-4-(2-oxidanylpentan-3-ylamino)benzoic acid

Systemtic Name: 2-methyl-3,5-dinitro-4-(2-oxidanylpentan-3-ylamino)benzoic acid Openeye Name: 4-[(1-ethyl-2-hydroxy-propyl)amino]-2-methyl-3,5-dinitro-benzoic acid CAS Name: 4-(2-hydroxypentan-3-ylamino)-2-methyl-3,5-dinitrobenzoic acid IUPAC Name: 4-(2-hydroxypentan-3-ylamino)-2-methyl-3,5-dinitrobenzoic acid Traditional Name: 4-[(1-ethyl-2-hydroxy-propyl)amino]-2-methyl-3,5-dinitro-benzoic acid Formula: C13H17N3O7 MolecularWeight: 327.28998

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(C)O)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CCC(C(C)O)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C13H17N3O7/c1-4-9(7(3)17)14-11-10(15(20)21)5-8(13(18)19)6(2)12(11)16(22)23/h5,7,9,14,17H,4H2,1-3H3,(H,18,19)