2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid

C13H11NO4 — CID 22385731

IUPAC2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid
SMILESO=C(O)C(=O)c1cccc2c1C1CCCN1C2=O
InChIInChI=1S/C13H11NO4/c15-11(13(17)18)7-3-1-4-8-10(7)9-5-2-6-14(9)12(8)16/h1,3-4,9H,2,5-6H2,(H,17,18)
InChIKeyRCXYTOGBRYLIPU-UHFFFAOYSA-N
MW245.23 g/mol
LogP1.24
Rot. Bonds2

About 2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid

2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid (PubChem CID 22385731) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid.

Molecular Properties

Compound Name2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid
PubChem CID22385731
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid
SMILESO=C(O)C(=O)c1cccc2c1C1CCCN1C2=O
InChIInChI=1S/C13H11NO4/c15-11(13(17)18)7-3-1-4-8-10(7)9-5-2-6-14(9)12(8)16/h1,3-4,9H,2,5-6H2,(H,17,18)
InChIKeyRCXYTOGBRYLIPU-UHFFFAOYSA-N
XLogP1.24
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Oxo-2-[2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindol-5-yl]acetic acid
CID 177752077
methyl 2-(9b-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolo[2,1-a]isoindol-1-yl)acetate
CID 101455240
Ethyl 2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetate
CID 11471292
2-(2-Methyl-1,3-dioxoisoindol-4-yl)acetic acid
CID 46193084
5-(1,3-Dioxoisoindol-2-yl)-2-oxohexanoic acid
CID 57305380
5-(1,3-Dioxoisoindol-2-yl)-2-oxoheptanoic acid
CID 67863477
2-(2-Methyl-1,3-dioxoisoindol-4-yl)propanoic acid
CID 69019514
2-(2-Ethyl-1,3-dioxoisoindol-4-yl)acetic acid
CID 69084292
2-(1-Ethyl-5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)-2-oxoacetic acid
CID 69525432
ethyl 2-(2-cyclopentyl-1-oxo-3H-isoindol-4-yl)-2-oxoacetate
CID 69525565
2-(2-cyclopentyl-3-ethyl-1-oxo-3H-isoindol-4-yl)-2-oxoacetic acid
CID 69525566
2-(2-cyclopentyl-6-ethyl-1-oxo-3H-isoindol-4-yl)-2-oxoacetic acid
CID 69677338

Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid?
The IUPAC name of 2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid (CID 22385731) is 2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid.
What is the SMILES notation for 2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid?
The canonical SMILES for 2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid is O=C(O)C(=O)c1cccc2c1C1CCCN1C2=O.
What is the InChIKey of 2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid?
The InChIKey is RCXYTOGBRYLIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4/c15-11(13(17)18)7-3-1-4-8-10(7)9-5-2-6-14(9)12(8)16/h1,3-4,9H,2,5-6H2,(H,17,18).
What are the key properties of 2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid?
2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid has a molecular weight of 245.23 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-(5-oxo-1,2,3,9b-tetrahydropyrrolo[2,1-a]isoindol-9-yl)acetic acid is sourced from PubChem (CID 22385731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).