1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid

C12H13NO5 — CID 20854919

IUPAC1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid
SMILESCOCCN1C(=O)c2cc(C(=O)O)ccc2C1O
InChIInChI=1S/C12H13NO5/c1-18-5-4-13-10(14)8-3-2-7(12(16)17)6-9(8)11(13)15/h2-3,6,10,14H,4-5H2,1H3,(H,16,17)
InChIKeyDLOUFUPJCTVHMI-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.48
Rot. Bonds4

About 1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid

1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid (PubChem CID 20854919) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid.

Molecular Properties

Compound Name1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid
PubChem CID20854919
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid
SMILESCOCCN1C(=O)c2cc(C(=O)O)ccc2C1O
InChIInChI=1S/C12H13NO5/c1-18-5-4-13-10(14)8-3-2-7(12(16)17)6-9(8)11(13)15/h2-3,6,10,14H,4-5H2,1H3,(H,16,17)
InChIKeyDLOUFUPJCTVHMI-UHFFFAOYSA-N
XLogP0.48
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid?
The IUPAC name of 1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid (CID 20854919) is 1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid.
What is the SMILES notation for 1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid?
The canonical SMILES for 1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid is COCCN1C(=O)c2cc(C(=O)O)ccc2C1O.
What is the InChIKey of 1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid?
The InChIKey is DLOUFUPJCTVHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-18-5-4-13-10(14)8-3-2-7(12(16)17)6-9(8)11(13)15/h2-3,6,10,14H,4-5H2,1H3,(H,16,17).
What are the key properties of 1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid?
1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(2-methoxyethyl)-3-oxo-1H-isoindole-5-carboxylic acid is sourced from PubChem (CID 20854919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).