4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic acid

C13H7N3O4 — CID 4583704

IUPAC4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1
InChIInChI=1S/C13H7N3O4/c17-11-9-10(15-6-5-14-9)12(18)16(11)8-3-1-7(2-4-8)13(19)20/h1-6H,(H,19,20)
InChIKeyXDAJHYFGFMWBOF-UHFFFAOYSA-N
MW269.22 g/mol
LogP0.98
Rot. Bonds2

About 4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic acid

4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic acid (PubChem CID 4583704) has the molecular formula C13H7N3O4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic acid.

Molecular Properties

Compound Name4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic acid
PubChem CID4583704
Molecular FormulaC13H7N3O4
Molecular Weight269.22 g/mol
Exact Mass269.04
IUPAC Name4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1
InChIInChI=1S/C13H7N3O4/c17-11-9-10(15-6-5-14-9)12(18)16(11)8-3-1-7(2-4-8)13(19)20/h1-6H,(H,19,20)
InChIKeyXDAJHYFGFMWBOF-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic acid?
The IUPAC name of 4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic acid (CID 4583704) is 4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic acid.
What is the SMILES notation for 4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic acid?
The canonical SMILES for 4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic acid is O=C(O)c1ccc(N2C(=O)c3nccnc3C2=O)cc1.
What is the InChIKey of 4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic acid?
The InChIKey is XDAJHYFGFMWBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O4/c17-11-9-10(15-6-5-14-9)12(18)16(11)8-3-1-7(2-4-8)13(19)20/h1-6H,(H,19,20).
What are the key properties of 4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic acid?
4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic 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 4-(5,7-dioxopyrrolo[3,4-b]pyrazin-6-yl)benzoic acid is sourced from PubChem (CID 4583704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).