2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid

C16H14N2O8 — CID 168566260

IUPAC2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid
SMILESCOC(=O)/C=C(/Nc1cccc2c1C(=O)N(CC(=O)O)C2=O)C(=O)OC
InChIInChI=1S/C16H14N2O8/c1-25-12(21)6-10(16(24)26-2)17-9-5-3-4-8-13(9)15(23)18(14(8)22)7-11(19)20/h3-6,17H,7H2,1-2H3,(H,19,20)/b10-6+
InChIKeyANRGGINFNPVTDC-UXBLZVDNSA-N
MW362.29 g/mol
LogP0.01
Rot. Bonds6

About 2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid

2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid (PubChem CID 168566260) has the molecular formula C16H14N2O8 and a molecular weight of 362.29 g/mol. Its IUPAC name is 2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid
PubChem CID168566260
Molecular FormulaC16H14N2O8
Molecular Weight362.29 g/mol
Exact Mass362.08
IUPAC Name2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid
SMILESCOC(=O)/C=C(/Nc1cccc2c1C(=O)N(CC(=O)O)C2=O)C(=O)OC
InChIInChI=1S/C16H14N2O8/c1-25-12(21)6-10(16(24)26-2)17-9-5-3-4-8-13(9)15(23)18(14(8)22)7-11(19)20/h3-6,17H,7H2,1-2H3,(H,19,20)/b10-6+
InChIKeyANRGGINFNPVTDC-UXBLZVDNSA-N
XLogP0.01
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.29
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate
CID 177388109
dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate
CID 168570018
dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate
CID 168569548
dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate
CID 168567230
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
2-(4-chloro-1,3-dioxoisoindol-2-yl)acetic acid
CID 117031849
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
2-(4-fluoro-1,3-dioxoisoindol-2-yl)acetic acid
CID 130161137
dimethyl (E)-2-[2-(methoxymethoxy)anilino]but-2-enedioate
CID 168570585
2-[4-[2-(dicyanomethylidene)hydrazinyl]-1,3-dioxoisoindol-2-yl]acetic acid
CID 169338027

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid?
The IUPAC name of 2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid (CID 168566260) is 2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid?
The canonical SMILES for 2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid is COC(=O)/C=C(/Nc1cccc2c1C(=O)N(CC(=O)O)C2=O)C(=O)OC.
What is the InChIKey of 2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid?
The InChIKey is ANRGGINFNPVTDC-UXBLZVDNSA-N. The full InChI is InChI=1S/C16H14N2O8/c1-25-12(21)6-10(16(24)26-2)17-9-5-3-4-8-13(9)15(23)18(14(8)22)7-11(19)20/h3-6,17H,7H2,1-2H3,(H,19,20)/b10-6+.
What are the key properties of 2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid?
2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid has a molecular weight of 362.29 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid is sourced from PubChem (CID 168566260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).