4-[(2-chloranyl-5-nitro-phenyl)amino]-2-(hexylamino)-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[(2-chloranyl-5-nitro-phenyl)amino]-2-(hexylamino)-4-oxidanylidene-butanoic acid Openeye Name: 4-(2-chloro-5-nitro-anilino)-2-(hexylamino)-4-oxo-butanoic acid CAS Name: 4-(2-chloro-5-nitroanilino)-2-(hexylamino)-4-oxobutanoic acid IUPAC Name: 4-(2-chloro-5-nitroanilino)-2-(hexylamino)-4-oxobutanoic acid Traditional Name: 4-(2-chloro-5-nitro-anilino)-2-(hexylamino)-4-keto-butyric acid Formula: C16H22ClN3O5 MolecularWeight: 371.81598

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCNC(CC(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl)C(=O)O

Isomeric SMILES

CCCCCCNC(CC(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl)C(=O)O

InChI

InChI=1S/C16H22ClN3O5/c1-2-3-4-5-8-18-14(16(22)23)10-15(21)19-13-9-11(20(24)25)6-7-12(13)17/h6-7,9,14,18H,2-5,8,10H2,1H3,(H,19,21)(H,22,23)