5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid

C14H7FN2O4 — CID 60998976

IUPAC5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(N2C(=O)c3cccnc3C2=O)ccc1F
InChIInChI=1S/C14H7FN2O4/c15-10-4-3-7(6-9(10)14(20)21)17-12(18)8-2-1-5-16-11(8)13(17)19/h1-6H,(H,20,21)
InChIKeyLWEUUESLXKYHGO-UHFFFAOYSA-N
MW286.22 g/mol
LogP1.72
Rot. Bonds2

About 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid

5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid (PubChem CID 60998976) has the molecular formula C14H7FN2O4 and a molecular weight of 286.22 g/mol. Its IUPAC name is 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid
PubChem CID60998976
Molecular FormulaC14H7FN2O4
Molecular Weight286.22 g/mol
Exact Mass286.04
IUPAC Name5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid
SMILESO=C(O)c1cc(N2C(=O)c3cccnc3C2=O)ccc1F
InChIInChI=1S/C14H7FN2O4/c15-10-4-3-7(6-9(10)14(20)21)17-12(18)8-2-1-5-16-11(8)13(17)19/h1-6H,(H,20,21)
InChIKeyLWEUUESLXKYHGO-UHFFFAOYSA-N
XLogP1.72
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 51.72
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-(3-fluoro-4-hydroxyphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 64782032
6-[3-(aminomethyl)-4-fluorophenyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 62316965
6-(3-benzoylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 714778
2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-3-methylbenzoic acid
CID 60998230
4-(1,3-dioxoisoindol-2-yl)phthalic acid
CID 168515933
2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
CID 9324078
6-[4-[[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]methyl]phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
CID 1306086
6-(3-iodo-4-methylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 114257347
6-(2-acetylphenyl)pyrrolo[3,4-b]pyridine-5,7-dione
CID 79671598
methyl 2-[4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenoxy]acetate
CID 9324085
5-(1,3-dioxoisoindol-2-yl)-2-fluorobenzenecarbothioamide
CID 62316839
N-[3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]-2-(2-fluorophenyl)acetamide
CID 113083009

Frequently Asked Questions

What is the IUPAC name of 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid?
The IUPAC name of 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid (CID 60998976) is 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid?
The canonical SMILES for 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid is O=C(O)c1cc(N2C(=O)c3cccnc3C2=O)ccc1F.
What is the InChIKey of 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid?
The InChIKey is LWEUUESLXKYHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7FN2O4/c15-10-4-3-7(6-9(10)14(20)21)17-12(18)8-2-1-5-16-11(8)13(17)19/h1-6H,(H,20,21).
What are the key properties of 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid?
5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid has a molecular weight of 286.22 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)-2-fluorobenzoic acid is sourced from PubChem (CID 60998976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).