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

C13H13NO7 — CID 168566607

IUPAC2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
SMILESCOC(=O)/C=C(/Nc1ccc(O)cc1C(=O)O)C(=O)OC
InChIInChI=1S/C13H13NO7/c1-20-11(16)6-10(13(19)21-2)14-9-4-3-7(15)5-8(9)12(17)18/h3-6,14-15H,1-2H3,(H,17,18)/b10-6+
InChIKeyFGYBXTBEDRYHMQ-UXBLZVDNSA-N
MW295.25 g/mol
LogP0.73
Rot. Bonds5

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

2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid (PubChem CID 168566607) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
PubChem CID168566607
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Name2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid
SMILESCOC(=O)/C=C(/Nc1ccc(O)cc1C(=O)O)C(=O)OC
InChIInChI=1S/C13H13NO7/c1-20-11(16)6-10(13(19)21-2)14-9-4-3-7(15)5-8(9)12(17)18/h3-6,14-15H,1-2H3,(H,17,18)/b10-6+
InChIKeyFGYBXTBEDRYHMQ-UXBLZVDNSA-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

2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-methoxybenzoic acid
CID 168569978
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-nitrobenzoic acid
CID 168566950
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-4,5-difluorobenzoic acid
CID 168566055
5-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-hydroxybenzoic acid
CID 168565944
dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate
CID 168566197
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-iodo-2-methoxybenzoic acid
CID 168569574
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-morpholin-4-ylbenzoic acid
CID 168566561
dimethyl (E)-2-[4-chloro-2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168569953
dimethyl (E)-2-(2-ethoxycarbonyl-4-iodoanilino)but-2-enedioate
CID 168566438
dimethyl (E)-2-(2-acetamido-4,5-dimethylanilino)but-2-enedioate
CID 168566046
5-hydroxy-2-[(2-methoxyacetyl)amino]benzoic acid
CID 61405856

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid?
The IUPAC name of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid (CID 168566607) is 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid.
What is the SMILES notation for 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid?
The canonical SMILES for 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid is COC(=O)/C=C(/Nc1ccc(O)cc1C(=O)O)C(=O)OC.
What is the InChIKey of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid?
The InChIKey is FGYBXTBEDRYHMQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H13NO7/c1-20-11(16)6-10(13(19)21-2)14-9-4-3-7(15)5-8(9)12(17)18/h3-6,14-15H,1-2H3,(H,17,18)/b10-6+.
What are the key properties of 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid?
2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-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 2-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-5-hydroxybenzoic acid is sourced from PubChem (CID 168566607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).