3-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid

C13H7N3O4 — CID 63259830

IUPAC3-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H7N3O4/c17-11-7-3-1-2-4-8(7)12(18)16(11)10-9(13(19)20)14-5-6-15-10/h1-6H,(H,19,20)
InChIKeyBPEOZSXWHFSBHJ-UHFFFAOYSA-N
MW269.22 g/mol
LogP0.98
Rot. Bonds2

About 3-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid

3-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid (PubChem CID 63259830) has the molecular formula C13H7N3O4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid
PubChem CID63259830
Molecular FormulaC13H7N3O4
Molecular Weight269.22 g/mol
Exact Mass269.04
IUPAC Name3-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H7N3O4/c17-11-7-3-1-2-4-8(7)12(18)16(11)10-9(13(19)20)14-5-6-15-10/h1-6H,(H,19,20)
InChIKeyBPEOZSXWHFSBHJ-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 3-(1,3-dioxoisoindol-2-yl)pyrazine-2-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-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid (CID 63259830) is 3-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid is O=C(O)c1nccnc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid?
The InChIKey is BPEOZSXWHFSBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O4/c17-11-7-3-1-2-4-8(7)12(18)16(11)10-9(13(19)20)14-5-6-15-10/h1-6H,(H,19,20).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid?
3-(1,3-dioxoisoindol-2-yl)pyrazine-2-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 3-(1,3-dioxoisoindol-2-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 63259830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).