4-[[6-(4-chloranyl-3-methyl-phenoxy)-5-nitro-pyrimidin-4-yl]amino]benzoic acid

Systemtic Name: 4-[[6-(4-chloranyl-3-methyl-phenoxy)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Openeye Name: 4-[[6-(4-chloro-3-methyl-phenoxy)-5-nitro-pyrimidin-4-yl]amino]benzoic acid CAS Name: 4-[[6-(4-chloro-3-methylphenoxy)-5-nitro-4-pyrimidinyl]amino]benzoic acid IUPAC Name: 4-[[6-(4-chloro-3-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoic acid Traditional Name: 4-[[6-(4-chloro-3-methyl-phenoxy)-5-nitro-pyrimidin-4-yl]amino]benzoic acid Formula: C18H13ClN4O5 MolecularWeight: 400.77262

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)OC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O)Cl

Isomeric SMILES

CC1=C(C=CC(=C1)OC2=NC=NC(=C2[N+](=O)[O-])NC3=CC=C(C=C3)C(=O)O)Cl

InChI

InChI=1S/C18H13ClN4O5/c1-10-8-13(6-7-14(10)19)28-17-15(23(26)27)16(20-9-21-17)22-12-4-2-11(3-5-12)18(24)25/h2-9H,1H3,(H,24,25)(H,20,21,22)