4-(4-carboxyphenyl)benzoic acid; isocyanatoethane

Systemtic Name: 4-(4-carboxyphenyl)benzoic acid; isocyanatoethane Openeye Name: 4-(4-carboxyphenyl)benzoic acid; isocyanatoethane CAS Name: 4-(4-carboxyphenyl)benzoic acid; isocyanatoethane IUPAC Name: 4-(4-carboxyphenyl)benzoic acid; isocyanatoethane Traditional Name: 4-(4-carboxyphenyl)benzoic acid; isocyanatoethane Formula: C17H15NO5 MolecularWeight: 313.3047

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Descriptors Computed from Structure

Canonical SMILES:

CCN=C=O.C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C(=O)O

Isomeric SMILES

CCN=C=O.C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C(=O)O

InChI

InChI=1S/C14H10O4.C3H5NO/c15-13(16)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(17)18;1-2-4-3-5/h1-8H,(H,15,16)(H,17,18);2H2,1H3