5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid

C13H13NO7 — CID 168565944

IUPAC5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
SMILESCOC(=O)/C=C(/Nc1ccc(O)c(C(=O)O)c1)C(=O)OC
InChIInChI=1S/C13H13NO7/c1-20-11(16)6-9(13(19)21-2)14-7-3-4-10(15)8(5-7)12(17)18/h3-6,14-15H,1-2H3,(H,17,18)/b9-6+
InChIKeyOCDIDZHFKJVDCK-RMKNXTFCSA-N
MW295.25 g/mol
LogP0.73
Rot. Bonds5

About 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid

5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid (PubChem CID 168565944) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
PubChem CID168565944
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Name5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
SMILESCOC(=O)/C=C(/Nc1ccc(O)c(C(=O)O)c1)C(=O)OC
InChIInChI=1S/C13H13NO7/c1-20-11(16)6-9(13(19)21-2)14-7-3-4-10(15)8(5-7)12(17)18/h3-6,14-15H,1-2H3,(H,17,18)/b9-6+
InChIKeyOCDIDZHFKJVDCK-RMKNXTFCSA-N
XLogP0.73
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-pyrrolidin-1-ylbenzoic acid
CID 168570610
2-(4-chlorophenyl)sulfanyl-5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzoic acid
CID 168569728
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
CID 168566607
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
dimethyl (E)-2-(3-phenylanilino)but-2-enedioate
CID 14626592
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-[4-(dimethylamino)-3-fluoroanilino]but-2-enedioate
CID 168570106
dimethyl (E)-2-(4-fluoro-3-iodoanilino)but-2-enedioate
CID 168570321
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl (E)-2-(4-bromo-3-methoxyanilino)but-2-enedioate
CID 168570185

Frequently Asked Questions

What is the IUPAC name of 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid (CID 168565944) is 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid is COC(=O)/C=C(/Nc1ccc(O)c(C(=O)O)c1)C(=O)OC.
What is the InChIKey of 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid?
The InChIKey is OCDIDZHFKJVDCK-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H13NO7/c1-20-11(16)6-9(13(19)21-2)14-7-3-4-10(15)8(5-7)12(17)18/h3-6,14-15H,1-2H3,(H,17,18)/b9-6+.
What are the key properties of 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid?
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid has a molecular weight of 295.25 g/mol, XLogP of 0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 168565944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).