6-oxoisoindole-1-carboxylic acid

C9H5NO3 — CID 141169058

IUPAC6-oxoisoindole-1-carboxylic acid
SMILESO=C1C=CC2=CN=C(C(=O)O)C2=C1
InChIInChI=1S/C9H5NO3/c11-6-2-1-5-4-10-8(9(12)13)7(5)3-6/h1-4H,(H,12,13)
InChIKeyAHRFVFCSFJIHKD-UHFFFAOYSA-N
MW175.14 g/mol
LogP0.47
Rot. Bonds1

About 6-oxoisoindole-1-carboxylic acid

6-oxoisoindole-1-carboxylic acid (PubChem CID 141169058) has the molecular formula C9H5NO3 and a molecular weight of 175.14 g/mol. Its IUPAC name is 6-oxoisoindole-1-carboxylic acid.

Molecular Properties

Compound Name6-oxoisoindole-1-carboxylic acid
PubChem CID141169058
Molecular FormulaC9H5NO3
Molecular Weight175.14 g/mol
Exact Mass175.03
IUPAC Name6-oxoisoindole-1-carboxylic acid
SMILESO=C1C=CC2=CN=C(C(=O)O)C2=C1
InChIInChI=1S/C9H5NO3/c11-6-2-1-5-4-10-8(9(12)13)7(5)3-6/h1-4H,(H,12,13)
InChIKeyAHRFVFCSFJIHKD-UHFFFAOYSA-N
XLogP0.47
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.14
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxoisoindole-1-carboxylic acid?
The IUPAC name of 6-oxoisoindole-1-carboxylic acid (CID 141169058) is 6-oxoisoindole-1-carboxylic acid.
What is the SMILES notation for 6-oxoisoindole-1-carboxylic acid?
The canonical SMILES for 6-oxoisoindole-1-carboxylic acid is O=C1C=CC2=CN=C(C(=O)O)C2=C1.
What is the InChIKey of 6-oxoisoindole-1-carboxylic acid?
The InChIKey is AHRFVFCSFJIHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO3/c11-6-2-1-5-4-10-8(9(12)13)7(5)3-6/h1-4H,(H,12,13).
What are the key properties of 6-oxoisoindole-1-carboxylic acid?
6-oxoisoindole-1-carboxylic acid has a molecular weight of 175.14 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxoisoindole-1-carboxylic acid is sourced from PubChem (CID 141169058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).