5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid

C13H12N2O8 — CID 58895384

IUPAC5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
SMILESCOC(=O)C(=NNc1cc(C(=O)O)cc(C(=O)O)c1)C(=O)OC
InChIInChI=1S/C13H12N2O8/c1-22-12(20)9(13(21)23-2)15-14-8-4-6(10(16)17)3-7(5-8)11(18)19/h3-5,14H,1-2H3,(H,16,17)(H,18,19)
InChIKeyGGTRTSIIXDEZQB-UHFFFAOYSA-N
MW324.25 g/mol
LogP0.20
Rot. Bonds6

About 5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid

5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid (PubChem CID 58895384) has the molecular formula C13H12N2O8 and a molecular weight of 324.25 g/mol. Its IUPAC name is 5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
PubChem CID58895384
Molecular FormulaC13H12N2O8
Molecular Weight324.25 g/mol
Exact Mass324.06
IUPAC Name5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
SMILESCOC(=O)C(=NNc1cc(C(=O)O)cc(C(=O)O)c1)C(=O)OC
InChIInChI=1S/C13H12N2O8/c1-22-12(20)9(13(21)23-2)15-14-8-4-6(10(16)17)3-7(5-8)11(18)19/h3-5,14H,1-2H3,(H,16,17)(H,18,19)
InChIKeyGGTRTSIIXDEZQB-UHFFFAOYSA-N
XLogP0.20
TPSA151.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
CID 6899391
dimethyl (Z,4E)-3-hydroxy-4-(phenylhydrazinylidene)pent-2-enedioate
CID 171377139
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
5-(propan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 23390748
tris(benzene-1,3,5-tricarboxylic acid);trihydrochloride
CID 66646410
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;europium
CID 172691407
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102
3-(ethanethioylamino)-5-methoxycarbonylbenzoic acid
CID 22988194
dimethyl (2E)-2-(phenylhydrazinylidene)butanedioate
CID 16646134
4-[2-(1,3-diamino-1,3-dioxopropan-2-ylidene)hydrazinyl]benzoic acid
CID 4873305
3-methoxycarbonyl-5-methylbenzoic acid
CID 7210836

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid (CID 58895384) is 5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid is COC(=O)C(=NNc1cc(C(=O)O)cc(C(=O)O)c1)C(=O)OC.
What is the InChIKey of 5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid?
The InChIKey is GGTRTSIIXDEZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O8/c1-22-12(20)9(13(21)23-2)15-14-8-4-6(10(16)17)3-7(5-8)11(18)19/h3-5,14H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid?
5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid has a molecular weight of 324.25 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-dimethoxy-1,3-dioxopropan-2-ylidene)hydrazinyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 58895384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).