2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid

C12H11NO4 — CID 69084292

IUPAC2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid
SMILESCCN1C(=O)c2cccc(CC(=O)O)c2C1=O
InChIInChI=1S/C12H11NO4/c1-2-13-11(16)8-5-3-4-7(6-9(14)15)10(8)12(13)17/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyZLCMJHBOVHACNY-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.93
Rot. Bonds3

About 2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid

2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid (PubChem CID 69084292) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid
PubChem CID69084292
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid
SMILESCCN1C(=O)c2cccc(CC(=O)O)c2C1=O
InChIInChI=1S/C12H11NO4/c1-2-13-11(16)8-5-3-4-7(6-9(14)15)10(8)12(13)17/h3-5H,2,6H2,1H3,(H,14,15)
InChIKeyZLCMJHBOVHACNY-UHFFFAOYSA-N
XLogP0.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid?
The IUPAC name of 2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid (CID 69084292) is 2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid.
What is the SMILES notation for 2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid?
The canonical SMILES for 2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid is CCN1C(=O)c2cccc(CC(=O)O)c2C1=O.
What is the InChIKey of 2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid?
The InChIKey is ZLCMJHBOVHACNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-2-13-11(16)8-5-3-4-7(6-9(14)15)10(8)12(13)17/h3-5H,2,6H2,1H3,(H,14,15).
What are the key properties of 2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid?
2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid has a molecular weight of 233.22 g/mol, XLogP of 0.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,3-dioxoisoindol-4-yl)acetic acid is sourced from PubChem (CID 69084292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).