3-[1,6-bis(oxidanyl)hexan-2-ylamino]-2-nitro-benzoic acid

Systemtic Name: 3-[1,6-bis(oxidanyl)hexan-2-ylamino]-2-nitro-benzoic acid Openeye Name: 3-[[5-hydroxy-1-(hydroxymethyl)pentyl]amino]-2-nitro-benzoic acid CAS Name: 3-(1,6-dihydroxyhexan-2-ylamino)-2-nitrobenzoic acid IUPAC Name: 3-(1,6-dihydroxyhexan-2-ylamino)-2-nitrobenzoic acid Traditional Name: 3-[(5-hydroxy-1-methylol-pentyl)amino]-2-nitro-benzoic acid Formula: C13H18N2O6 MolecularWeight: 298.29182

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1)NC(CCCCO)CO)[N+](=O)[O-])C(=O)O

Isomeric SMILES

C1=CC(=C(C(=C1)NC(CCCCO)CO)[N+](=O)[O-])C(=O)O

InChI

InChI=1S/C13H18N2O6/c16-7-2-1-4-9(8-17)14-11-6-3-5-10(13(18)19)12(11)15(20)21/h3,5-6,9,14,16-17H,1-2,4,7-8H2,(H,18,19)