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

C14H8N2O4 — CID 695595

IUPAC4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C14H8N2O4/c17-12-10-2-1-7-15-11(10)13(18)16(12)9-5-3-8(4-6-9)14(19)20/h1-7H,(H,19,20)
InChIKeyAKJUQGDIUAGMCB-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.58
Rot. Bonds2

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

4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid (PubChem CID 695595) has the molecular formula C14H8N2O4 and a molecular weight of 268.23 g/mol. Its IUPAC name is 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid.

Molecular Properties

Compound Name4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid
PubChem CID695595
Molecular FormulaC14H8N2O4
Molecular Weight268.23 g/mol
Exact Mass268.05
IUPAC Name4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1
InChIInChI=1S/C14H8N2O4/c17-12-10-2-1-7-15-11(10)13(18)16(12)9-5-3-8(4-6-9)14(19)20/h1-7H,(H,19,20)
InChIKeyAKJUQGDIUAGMCB-UHFFFAOYSA-N
XLogP1.58
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-Phenylnicotinic acid
CID 120118
4-(1H-Pyrrol-1-yl)benzoic acid
CID 2737256
(3Z)-2-oxo-3-({4-oxo-2H,4H,5H,6H,7H-pyrrolo[3,4-c]pyridin-1-yl}methylidene)-2,3-dihydro-1H-indole-5-carboxylic acid
CID 5331098
4-(Pyridine-2-amido)benzoic acid
CID 16770258
4-[2-(2,2-Dicyanoethenyl)pyrrol-1-yl]benzoic acid
CID 1090479
4-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyrazin-6-yl)benzoic acid
CID 4583704
1-(2-Carboxyphenyl)pyrrole-2-carboxylic acid
CID 2741134
2,2'-Bipyridine-4,5'-dicarboxylic acid
CID 60018837
6-phenyl-5H-pyrrolo[3,4-b]pyridine-5,7(6H)-dione
CID 704826
1,3-dioxo-2-(pyridin-3-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 775580
6-(2-(Pyrrolidin-1-yl)ethyl)nicotinic acid
CID 2737255
4-(2-Formyl-1H-pyrrol-1-yl)benzoic acid
CID 1090391

Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid?
The IUPAC name of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid (CID 695595) is 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid.
What is the SMILES notation for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid?
The canonical SMILES for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid is O=C(O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1.
What is the InChIKey of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid?
The InChIKey is AKJUQGDIUAGMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2O4/c17-12-10-2-1-7-15-11(10)13(18)16(12)9-5-3-8(4-6-9)14(19)20/h1-7H,(H,19,20).
What are the key properties of 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid?
4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid has a molecular weight of 268.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)benzoic acid is sourced from PubChem (CID 695595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).