2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid

C13H10N2O5 — CID 167737443

IUPAC2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid
SMILESO=C1CC(N2Cc3cccc(C(=O)O)c3C2=O)C(=O)N1
InChIInChI=1S/C13H10N2O5/c16-9-4-8(11(17)14-9)15-5-6-2-1-3-7(13(19)20)10(6)12(15)18/h1-3,8H,4-5H2,(H,19,20)(H,14,16,17)
InChIKeyVMNJOTUVRCRYIK-UHFFFAOYSA-N
MW274.23 g/mol
LogP-0.24
Rot. Bonds2

About 2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid

2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid (PubChem CID 167737443) has the molecular formula C13H10N2O5 and a molecular weight of 274.23 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid
PubChem CID167737443
Molecular FormulaC13H10N2O5
Molecular Weight274.23 g/mol
Exact Mass274.06
IUPAC Name2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid
SMILESO=C1CC(N2Cc3cccc(C(=O)O)c3C2=O)C(=O)N1
InChIInChI=1S/C13H10N2O5/c16-9-4-8(11(17)14-9)15-5-6-2-1-3-7(13(19)20)10(6)12(15)18/h1-3,8H,4-5H2,(H,19,20)(H,14,16,17)
InChIKeyVMNJOTUVRCRYIK-UHFFFAOYSA-N
XLogP-0.24
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindole-5-carboxylic acid
CID 167342511
3-(4-azido-3-oxo-1H-isoindol-2-yl)pyrrolidine-2,5-dione
CID 167742060
3-(3-oxo-4-phenyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 156502012
2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid
CID 783733
3-oxo-2-piperidin-4-yl-1H-isoindole-4-carboxylic acid;hydrochloride
CID 140691699
1-(2,5-dioxopyrrolidin-3-yl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60839788
2-(2,6-dioxopiperidin-3-yl)-4-methoxy-3-oxo-1H-isoindole-5-carboxylic acid
CID 167342404
N-[(3,4-dichlorophenyl)carbamoyl]-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-4-carboxamide
CID 67230176
2-(2,6-dioxopiperidin-3-yl)-N-[2-(4-fluorophenyl)propan-2-yl]-3-oxo-1H-isoindole-4-carboxamide
CID 178002255
3-[4-(4-methylpiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155177575
3-oxo-2-propan-2-yl-1H-isoindole-4-carboxylic acid
CID 45156574
N-(3,4-difluoro-2-methoxybenzoyl)-2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-4-carboxamide
CID 174550509

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid (CID 167737443) is 2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid is O=C1CC(N2Cc3cccc(C(=O)O)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid?
The InChIKey is VMNJOTUVRCRYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5/c16-9-4-8(11(17)14-9)15-5-6-2-1-3-7(13(19)20)10(6)12(15)18/h1-3,8H,4-5H2,(H,19,20)(H,14,16,17).
What are the key properties of 2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid?
2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid has a molecular weight of 274.23 g/mol, XLogP of -0.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-3-yl)-3-oxo-1H-isoindole-4-carboxylic acid is sourced from PubChem (CID 167737443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).