1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid

C13H7N3O4 — CID 43616140

IUPAC1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cnccn1)C2=O
InChIInChI=1S/C13H7N3O4/c17-11-8-2-1-7(13(19)20)5-9(8)12(18)16(11)10-6-14-3-4-15-10/h1-6H,(H,19,20)
InChIKeyKOTQCKXMUDBBOP-UHFFFAOYSA-N
MW269.22 g/mol
LogP0.98
Rot. Bonds2

About 1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid

1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid (PubChem CID 43616140) has the molecular formula C13H7N3O4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid
PubChem CID43616140
Molecular FormulaC13H7N3O4
Molecular Weight269.22 g/mol
Exact Mass269.04
IUPAC Name1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(=O)N(c1cnccn1)C2=O
InChIInChI=1S/C13H7N3O4/c17-11-8-2-1-7(13(19)20)5-9(8)12(18)16(11)10-6-14-3-4-15-10/h1-6H,(H,19,20)
InChIKeyKOTQCKXMUDBBOP-UHFFFAOYSA-N
XLogP0.98
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1,3-dioxo-2-pyrazin-2-ylisoindole-5-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 1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid?
The IUPAC name of 1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid (CID 43616140) is 1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid.
What is the SMILES notation for 1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid?
The canonical SMILES for 1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid is O=C(O)c1ccc2c(c1)C(=O)N(c1cnccn1)C2=O.
What is the InChIKey of 1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid?
The InChIKey is KOTQCKXMUDBBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O4/c17-11-8-2-1-7(13(19)20)5-9(8)12(18)16(11)10-6-14-3-4-15-10/h1-6H,(H,19,20).
What are the key properties of 1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid?
1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-pyrazin-2-ylisoindole-5-carboxylic acid is sourced from PubChem (CID 43616140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).