3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid

C12H11NO5 — CID 117031888

IUPAC3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCOc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O
InChIInChI=1S/C12H11NO5/c1-18-7-2-3-8-9(6-7)12(17)13(11(8)16)5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyWELLBXBHKHHVBV-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.77
Rot. Bonds4

About 3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid

3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 117031888) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID117031888
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid
SMILESCOc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O
InChIInChI=1S/C12H11NO5/c1-18-7-2-3-8-9(6-7)12(17)13(11(8)16)5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,14,15)
InChIKeyWELLBXBHKHHVBV-UHFFFAOYSA-N
XLogP0.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-(3-oxobutyl)isoindole-1,3-dione
CID 117031904
3-[5-[2-(2-carboxyethyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 23907857
3-[(4Z)-4-[(4-methoxyphenyl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 7504667
3-(1,3-dioxoisoindol-2-yl)-N-(3-methoxyphenyl)-N-methylpropanamide
CID 100772639
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30792260
2-(2-methoxyethyl)-5-[2-(2-methoxyethyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 2232828
N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30426218
methyl 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816833
ethane;3-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid
CID 143541163
3-[5-[[2-(4-bromophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 17297345
3-[5-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-dioxoisoindol-2-yl]propanoic acid
CID 17360285
ethane;3-(6-methoxy-2-oxo-3,4-dihydroquinolin-1-yl)propanoic acid;propane
CID 143541157

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of 3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid (CID 117031888) is 3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid is COc1ccc2c(c1)C(=O)N(CCC(=O)O)C2=O.
What is the InChIKey of 3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is WELLBXBHKHHVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-18-7-2-3-8-9(6-7)12(17)13(11(8)16)5-4-10(14)15/h2-3,6H,4-5H2,1H3,(H,14,15).
What are the key properties of 3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid?
3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 249.22 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 117031888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).