2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid

C14H13NO6 — CID 57361151

IUPAC2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid
SMILESCCOC(CC=O)(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO6/c1-2-21-14(7-8-16,13(19)20)15-11(17)9-5-3-4-6-10(9)12(15)18/h3-6,8H,2,7H2,1H3,(H,19,20)
InChIKeyUOQJVWSUGIRWDG-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.69
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid

2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid (PubChem CID 57361151) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid
PubChem CID57361151
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid
SMILESCCOC(CC=O)(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO6/c1-2-21-14(7-8-16,13(19)20)15-11(17)9-5-3-4-6-10(9)12(15)18/h3-6,8H,2,7H2,1H3,(H,19,20)
InChIKeyUOQJVWSUGIRWDG-UHFFFAOYSA-N
XLogP0.69
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-methylpropanoic acid
CID 57007568
3-(1,3-dioxoisoindol-2-yl)-2,2,3-trimethylbutanoic acid
CID 65266462
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-fluorobutanal
CID 177398332
(2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenylpropanoic acid
CID 102370956
2-(3-hydroxy-2,3-dimethylbutan-2-yl)isoindole-1,3-dione
CID 59102632
4-(1,3-dioxoisoindol-2-yl)-3,3-dimethylbutanal
CID 89350088
ethyl (Z)-2-(1,3-dioxoisoindol-2-yl)but-2-enoate
CID 102164376
2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
ethyl 2-(1,3-dioxoisoindol-2-yl)-3,3,3-trifluoropropanoate
CID 53378073
(2S)-2-(1,3-dioxoisoindol-2-yl)-2-methylpent-4-enamide
CID 101103152
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid
CID 71517830

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid (CID 57361151) is 2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid is CCOC(CC=O)(C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid?
The InChIKey is UOQJVWSUGIRWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO6/c1-2-21-14(7-8-16,13(19)20)15-11(17)9-5-3-4-6-10(9)12(15)18/h3-6,8H,2,7H2,1H3,(H,19,20).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid?
2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid has a molecular weight of 291.26 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-2-ethoxy-4-oxobutanoic acid is sourced from PubChem (CID 57361151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).