5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid

C13H11N3O6 — CID 6899391

IUPAC5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
SMILESCCOC(=O)/C(C#N)=N/Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H11N3O6/c1-2-22-13(21)10(6-14)16-15-9-4-7(11(17)18)3-8(5-9)12(19)20/h3-5,15H,2H2,1H3,(H,17,18)(H,19,20)/b16-10+
InChIKeyQVRQAXAWUHLOEA-MHWRWJLKSA-N
MW305.25 g/mol
LogP0.94
Rot. Bonds6

About 5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid

5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid (PubChem CID 6899391) has the molecular formula C13H11N3O6 and a molecular weight of 305.25 g/mol. Its IUPAC name is 5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
PubChem CID6899391
Molecular FormulaC13H11N3O6
Molecular Weight305.25 g/mol
Exact Mass305.06
IUPAC Name5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid
SMILESCCOC(=O)/C(C#N)=N/Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H11N3O6/c1-2-22-13(21)10(6-14)16-15-9-4-7(11(17)18)3-8(5-9)12(19)20/h3-5,15H,2H2,1H3,(H,17,18)(H,19,20)/b16-10+
InChIKeyQVRQAXAWUHLOEA-MHWRWJLKSA-N
XLogP0.94
TPSA149.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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

ethyl (2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 5453337
ethyl (2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-cyanoacetate
CID 7633287
ethyl 2-cyano-2-[[3-(phenylcarbamoyl)phenyl]hydrazinylidene]acetate
CID 4597712
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
ethyl (2Z)-2-[(3-carbamoyl-4-chlorophenyl)hydrazinylidene]-2-cyanoacetate
CID 5406095
ethyl 2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
CID 998932
ethyl (2Z)-2-cyano-2-[(2,4,6-tribromophenyl)hydrazinylidene]acetate
CID 5430384
ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
CID 23275272
4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]benzoic acid
CID 4589740

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid (CID 6899391) is 5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid is CCOC(=O)/C(C#N)=N/Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid?
The InChIKey is QVRQAXAWUHLOEA-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H11N3O6/c1-2-22-13(21)10(6-14)16-15-9-4-7(11(17)18)3-8(5-9)12(19)20/h3-5,15H,2H2,1H3,(H,17,18)(H,19,20)/b16-10+.
What are the key properties of 5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid?
5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid has a molecular weight of 305.25 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 6899391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).