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

C14H8FN3O6 — CID 169328300

IUPAC2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid
SMILESNc1c2c(cc(=O)n1-c1cc(F)c(O)cc1C(=O)O)C(=O)NC2=O
InChIInChI=1S/C14H8FN3O6/c15-6-3-7(4(14(23)24)1-8(6)19)18-9(20)2-5-10(11(18)16)13(22)17-12(5)21/h1-3,19H,16H2,(H,23,24)(H,17,21,22)
InChIKeyZSOYSCRXYDYGDX-UHFFFAOYSA-N
MW333.23 g/mol
LogP-0.15
Rot. Bonds2

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

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid (PubChem CID 169328300) has the molecular formula C14H8FN3O6 and a molecular weight of 333.23 g/mol. Its IUPAC name is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid
PubChem CID169328300
Molecular FormulaC14H8FN3O6
Molecular Weight333.23 g/mol
Exact Mass333.04
IUPAC Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid
SMILESNc1c2c(cc(=O)n1-c1cc(F)c(O)cc1C(=O)O)C(=O)NC2=O
InChIInChI=1S/C14H8FN3O6/c15-6-3-7(4(14(23)24)1-8(6)19)18-9(20)2-5-10(11(18)16)13(22)17-12(5)21/h1-3,19H,16H2,(H,23,24)(H,17,21,22)
InChIKeyZSOYSCRXYDYGDX-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

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromobenzoic acid
CID 169326848
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-hydroxybenzoic acid
CID 169330804
4-amino-5-(2-fluoro-5-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330634
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
6-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 169329162
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-hydroxybenzoic acid
CID 169326792
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid
CID 169331249
4-amino-5-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330603
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylbenzoic acid
CID 169331643
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-bromo-2-methylbenzoic acid
CID 169330978
4-amino-5-(3,4-difluoro-5-hydroxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328619

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid?
The IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid (CID 169328300) is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid.
What is the SMILES notation for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid?
The canonical SMILES for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid is Nc1c2c(cc(=O)n1-c1cc(F)c(O)cc1C(=O)O)C(=O)NC2=O.
What is the InChIKey of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid?
The InChIKey is ZSOYSCRXYDYGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3O6/c15-6-3-7(4(14(23)24)1-8(6)19)18-9(20)2-5-10(11(18)16)13(22)17-12(5)21/h1-3,19H,16H2,(H,23,24)(H,17,21,22).
What are the key properties of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid?
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-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 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-fluoro-5-hydroxybenzoic acid is sourced from PubChem (CID 169328300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).