sodium 2-[1-methyl-5-(4-nitrophenyl)carbonyl-pyrrol-2-yl]ethanoate dihydrate

Systemtic Name: sodium 2-[1-methyl-5-(4-nitrophenyl)carbonyl-pyrrol-2-yl]ethanoate dihydrate Openeye Name: sodium 2-[1-methyl-5-(4-nitrobenzoyl)pyrrol-2-yl]acetate dihydrate CAS Name: sodium 2-[1-methyl-5-[(4-nitrophenyl)-oxomethyl]-2-pyrrolyl]acetate dihydrate IUPAC Name: sodium 2-[1-methyl-5-(4-nitrobenzoyl)pyrrol-2-yl]acetate dihydrate Traditional Name: sodium 2-[1-methyl-5-(4-nitrobenzoyl)pyrrol-2-yl]acetate dihydrate Formula: C14H15N2NaO7 MolecularWeight: 346.26787

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=CC=C1C(=O)C2=CC=C(C=C2)[N+](=O)[O-])CC(=O)[O-].O.O.[Na+]

Isomeric SMILES

CN1C(=CC=C1C(=O)C2=CC=C(C=C2)[N+](=O)[O-])CC(=O)[O-].O.O.[Na+]

InChI

InChI=1S/C14H12N2O5.Na.2H2O/c1-15-11(8-13(17)18)6-7-12(15)14(19)9-2-4-10(5-3-9)16(20)21;;;/h2-7H,8H2,1H3,(H,17,18);;2*1H2/q;+1;;/p-1