3-oxo-1,2-dihydroisoindole-4-carboxylic acid

C9H7NO3 — CID 44579994

IUPAC3-oxo-1,2-dihydroisoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)NC2
InChIInChI=1S/C9H7NO3/c11-8-7-5(4-10-8)2-1-3-6(7)9(12)13/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeySONYZPKBPBFLSS-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.63
Rot. Bonds1

About 3-oxo-1,2-dihydroisoindole-4-carboxylic acid

3-oxo-1,2-dihydroisoindole-4-carboxylic acid (PubChem CID 44579994) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3-oxo-1,2-dihydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name3-oxo-1,2-dihydroisoindole-4-carboxylic acid
PubChem CID44579994
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name3-oxo-1,2-dihydroisoindole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1C(=O)NC2
InChIInChI=1S/C9H7NO3/c11-8-7-5(4-10-8)2-1-3-6(7)9(12)13/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKeySONYZPKBPBFLSS-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

Analyze 3-oxo-1,2-dihydroisoindole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-oxo-1,2-dihydroisoindole-4-carboxylic acid?
The IUPAC name of 3-oxo-1,2-dihydroisoindole-4-carboxylic acid (CID 44579994) is 3-oxo-1,2-dihydroisoindole-4-carboxylic acid.
What is the SMILES notation for 3-oxo-1,2-dihydroisoindole-4-carboxylic acid?
The canonical SMILES for 3-oxo-1,2-dihydroisoindole-4-carboxylic acid is O=C(O)c1cccc2c1C(=O)NC2.
What is the InChIKey of 3-oxo-1,2-dihydroisoindole-4-carboxylic acid?
The InChIKey is SONYZPKBPBFLSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-8-7-5(4-10-8)2-1-3-6(7)9(12)13/h1-3H,4H2,(H,10,11)(H,12,13).
What are the key properties of 3-oxo-1,2-dihydroisoindole-4-carboxylic acid?
3-oxo-1,2-dihydroisoindole-4-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 3-oxo-1,2-dihydroisoindole-4-carboxylic acid is sourced from PubChem (CID 44579994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).