1-methyl-2,3-dioxoindole-5-carboxylic acid

C10H7NO4 — CID 515951

IUPAC1-methyl-2,3-dioxoindole-5-carboxylic acid
SMILESCN1C(=O)C(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C10H7NO4/c1-11-7-3-2-5(10(14)15)4-6(7)8(12)9(11)13/h2-4H,1H3,(H,14,15)
InChIKeyROPLRWWORDJINQ-UHFFFAOYSA-N
MW205.17 g/mol
LogP0.54
Rot. Bonds1

About 1-methyl-2,3-dioxoindole-5-carboxylic acid

1-methyl-2,3-dioxoindole-5-carboxylic acid (PubChem CID 515951) has the molecular formula C10H7NO4 and a molecular weight of 205.17 g/mol. Its IUPAC name is 1-methyl-2,3-dioxoindole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2,3-dioxoindole-5-carboxylic acid
PubChem CID515951
Molecular FormulaC10H7NO4
Molecular Weight205.17 g/mol
Exact Mass205.04
IUPAC Name1-methyl-2,3-dioxoindole-5-carboxylic acid
SMILESCN1C(=O)C(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C10H7NO4/c1-11-7-3-2-5(10(14)15)4-6(7)8(12)9(11)13/h2-4H,1H3,(H,14,15)
InChIKeyROPLRWWORDJINQ-UHFFFAOYSA-N
XLogP0.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3-dioxoindole-5-carboxylic acid?
The IUPAC name of 1-methyl-2,3-dioxoindole-5-carboxylic acid (CID 515951) is 1-methyl-2,3-dioxoindole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2,3-dioxoindole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2,3-dioxoindole-5-carboxylic acid is CN1C(=O)C(=O)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-methyl-2,3-dioxoindole-5-carboxylic acid?
The InChIKey is ROPLRWWORDJINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO4/c1-11-7-3-2-5(10(14)15)4-6(7)8(12)9(11)13/h2-4H,1H3,(H,14,15).
What are the key properties of 1-methyl-2,3-dioxoindole-5-carboxylic acid?
1-methyl-2,3-dioxoindole-5-carboxylic acid has a molecular weight of 205.17 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3-dioxoindole-5-carboxylic acid is sourced from PubChem (CID 515951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).