2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

C11H13NO3 — CID 57122258

IUPAC2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESO=C(O)C1=C2CCCCC2C2CC(=O)N12
InChIInChI=1S/C11H13NO3/c13-9-5-8-6-3-1-2-4-7(6)10(11(14)15)12(8)9/h6,8H,1-5H2,(H,14,15)
InChIKeyORGRHCNDRQIXLH-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.13
Rot. Bonds1

About 2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (PubChem CID 57122258) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
PubChem CID57122258
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESO=C(O)C1=C2CCCCC2C2CC(=O)N12
InChIInChI=1S/C11H13NO3/c13-9-5-8-6-3-1-2-4-7(6)10(11(14)15)12(8)9/h6,8H,1-5H2,(H,14,15)
InChIKeyORGRHCNDRQIXLH-UHFFFAOYSA-N
XLogP1.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The IUPAC name of 2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (CID 57122258) is 2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.
What is the SMILES notation for 2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The canonical SMILES for 2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is O=C(O)C1=C2CCCCC2C2CC(=O)N12.
What is the InChIKey of 2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The InChIKey is ORGRHCNDRQIXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-9-5-8-6-3-1-2-4-7(6)10(11(14)15)12(8)9/h6,8H,1-5H2,(H,14,15).
What are the key properties of 2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid has a molecular weight of 207.23 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is sourced from PubChem (CID 57122258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).