4,7-dioxo-1H-indole-2-carboxylic acid

C9H5NO4 — CID 54496594

IUPAC4,7-dioxo-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c([nH]1)C(=O)C=CC2=O
InChIInChI=1S/C9H5NO4/c11-6-1-2-7(12)8-4(6)3-5(10-8)9(13)14/h1-3,10H,(H,13,14)
InChIKeyXZNQYYQUMCTXQO-UHFFFAOYSA-N
MW191.14 g/mol
LogP0.65
Rot. Bonds1

About 4,7-dioxo-1H-indole-2-carboxylic acid

4,7-dioxo-1H-indole-2-carboxylic acid (PubChem CID 54496594) has the molecular formula C9H5NO4 and a molecular weight of 191.14 g/mol. Its IUPAC name is 4,7-dioxo-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,7-dioxo-1H-indole-2-carboxylic acid
PubChem CID54496594
Molecular FormulaC9H5NO4
Molecular Weight191.14 g/mol
Exact Mass191.02
IUPAC Name4,7-dioxo-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c([nH]1)C(=O)C=CC2=O
InChIInChI=1S/C9H5NO4/c11-6-1-2-7(12)8-4(6)3-5(10-8)9(13)14/h1-3,10H,(H,13,14)
InChIKeyXZNQYYQUMCTXQO-UHFFFAOYSA-N
XLogP0.65
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.14
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dioxo-1H-indole-2-carboxylic acid?
The IUPAC name of 4,7-dioxo-1H-indole-2-carboxylic acid (CID 54496594) is 4,7-dioxo-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,7-dioxo-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,7-dioxo-1H-indole-2-carboxylic acid is O=C(O)c1cc2c([nH]1)C(=O)C=CC2=O.
What is the InChIKey of 4,7-dioxo-1H-indole-2-carboxylic acid?
The InChIKey is XZNQYYQUMCTXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5NO4/c11-6-1-2-7(12)8-4(6)3-5(10-8)9(13)14/h1-3,10H,(H,13,14).
What are the key properties of 4,7-dioxo-1H-indole-2-carboxylic acid?
4,7-dioxo-1H-indole-2-carboxylic acid has a molecular weight of 191.14 g/mol, XLogP of 0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dioxo-1H-indole-2-carboxylic acid is sourced from PubChem (CID 54496594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).