3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid

C14H8FN3O6 — CID 169330804

IUPAC3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid
SMILESNc1c2c(cc(=O)n1-c1ccc(F)c(C(=O)O)c1O)C(=O)NC2=O
InChIInChI=1S/C14H8FN3O6/c15-5-1-2-6(10(20)9(5)14(23)24)18-7(19)3-4-8(11(18)16)13(22)17-12(4)21/h1-3,20H,16H2,(H,23,24)(H,17,21,22)
InChIKeyJBPXLJFJPQLWBW-UHFFFAOYSA-N
MW333.23 g/mol
LogP-0.15
Rot. Bonds2

About 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid (PubChem CID 169330804) has the molecular formula C14H8FN3O6 and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid
PubChem CID169330804
Molecular FormulaC14H8FN3O6
Molecular Weight333.23 g/mol
Exact Mass333.04
IUPAC Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid
SMILESNc1c2c(cc(=O)n1-c1ccc(F)c(C(=O)O)c1O)C(=O)NC2=O
InChIInChI=1S/C14H8FN3O6/c15-5-1-2-6(10(20)9(5)14(23)24)18-7(19)3-4-8(11(18)16)13(22)17-12(4)21/h1-3,20H,16H2,(H,23,24)(H,17,21,22)
InChIKeyJBPXLJFJPQLWBW-UHFFFAOYSA-N
XLogP-0.15
TPSA151.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid
CID 169328300
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate
CID 169330767
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-3-nitrobenzoic acid
CID 169330893
4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
N-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2,6-difluorophenyl]acetamide
CID 169330722
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
CID 169331570
4-amino-5-(2-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331420
4-amino-5-(4-fluoro-2-iodo-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329625
4-amino-5-(2-bromo-4-fluoro-3-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329631
4-amino-5-(2-fluoro-5-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330634

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid?
The IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid (CID 169330804) is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid.
What is the SMILES notation for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid?
The canonical SMILES for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid is Nc1c2c(cc(=O)n1-c1ccc(F)c(C(=O)O)c1O)C(=O)NC2=O.
What is the InChIKey of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid?
The InChIKey is JBPXLJFJPQLWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3O6/c15-5-1-2-6(10(20)9(5)14(23)24)18-7(19)3-4-8(11(18)16)13(22)17-12(4)21/h1-3,20H,16H2,(H,23,24)(H,17,21,22).
What are the key properties of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid?
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid has a molecular weight of 333.23 g/mol, XLogP of -0.15, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid is sourced from PubChem (CID 169330804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).