1-oxo-2,3-dihydroisoindole-5-carboxylic acid

C9H7NO3 — CID 12850266

IUPAC1-oxo-2,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CNC2=O
InChIInChI=1S/C9H7NO3/c11-8-7-2-1-5(9(12)13)3-6(7)4-10-8/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeyOLKKGIPWCIURHH-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.63
Rot. Bonds1

About 1-oxo-2,3-dihydroisoindole-5-carboxylic acid

1-oxo-2,3-dihydroisoindole-5-carboxylic acid (PubChem CID 12850266) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 1-oxo-2,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name1-oxo-2,3-dihydroisoindole-5-carboxylic acid
PubChem CID12850266
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name1-oxo-2,3-dihydroisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)CNC2=O
InChIInChI=1S/C9H7NO3/c11-8-7-2-1-5(9(12)13)3-6(7)4-10-8/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeyOLKKGIPWCIURHH-UHFFFAOYSA-N
XLogP0.63
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 1-oxo-2,3-dihydroisoindole-5-carboxylic acid (CID 12850266) is 1-oxo-2,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 1-oxo-2,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 1-oxo-2,3-dihydroisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)CNC2=O.
What is the InChIKey of 1-oxo-2,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is OLKKGIPWCIURHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-8-7-2-1-5(9(12)13)3-6(7)4-10-8/h1-3H,4H2,(H,10,11)(H,12,13).
What are the key properties of 1-oxo-2,3-dihydroisoindole-5-carboxylic acid?
1-oxo-2,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 177.16 g/mol, XLogP of 0.63, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 12850266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).