butylbenzene; 3-nitro-4-[(3-oxidanyl-3-oxidanylidene-propanoyl)amino]benzoic acid

Systemtic Name: butylbenzene; 3-nitro-4-[(3-oxidanyl-3-oxidanylidene-propanoyl)amino]benzoic acid Openeye Name: butylbenzene; 4-[(3-hydroxy-3-oxo-propanoyl)amino]-3-nitro-benzoic acid CAS Name: butylbenzene; 4-[(3-hydroxy-1,3-dioxopropyl)amino]-3-nitrobenzoic acid IUPAC Name: butylbenzene; 4-[(3-hydroxy-3-oxopropanoyl)amino]-3-nitrobenzoic acid Traditional Name: butylbenzene; 4-[(3-hydroxy-3-keto-propanoyl)amino]-3-nitro-benzoic acid Formula: C20H22N2O7 MolecularWeight: 402.39788

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=CC=C1.C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])NC(=O)CC(=O)O

Isomeric SMILES

CCCCC1=CC=CC=C1.C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])NC(=O)CC(=O)O

InChI

InChI=1S/C10H8N2O7.C10H14/c13-8(4-9(14)15)11-6-2-1-5(10(16)17)3-7(6)12(18)19;1-2-3-7-10-8-5-4-6-9-10/h1-3H,4H2,(H,11,13)(H,14,15)(H,16,17);4-6,8-9H,2-3,7H2,1H3