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

C13H8ClN3O6S — CID 169331573

IUPAC2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
SMILESNc1c2c(cc(=O)n1-c1ccc(Cl)cc1S(=O)(=O)O)C(=O)NC2=O
InChIInChI=1S/C13H8ClN3O6S/c14-5-1-2-7(8(3-5)24(21,22)23)17-9(18)4-6-10(11(17)15)13(20)16-12(6)19/h1-4H,15H2,(H,16,19,20)(H,21,22,23)
InChIKeyOVTQVXPCXZBNKU-UHFFFAOYSA-N
MW369.74 g/mol
LogP0.20
Rot. Bonds2

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

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid (PubChem CID 169331573) has the molecular formula C13H8ClN3O6S and a molecular weight of 369.74 g/mol. Its IUPAC name is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid.

Molecular Properties

Compound Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
PubChem CID169331573
Molecular FormulaC13H8ClN3O6S
Molecular Weight369.74 g/mol
Exact Mass368.98
IUPAC Name2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
SMILESNc1c2c(cc(=O)n1-c1ccc(Cl)cc1S(=O)(=O)O)C(=O)NC2=O
InChIInChI=1S/C13H8ClN3O6S/c14-5-1-2-7(8(3-5)24(21,22)23)17-9(18)4-6-10(11(17)15)13(20)16-12(6)19/h1-4H,15H2,(H,16,19,20)(H,21,22,23)
InChIKeyOVTQVXPCXZBNKU-UHFFFAOYSA-N
XLogP0.20
TPSA148.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.74
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
CID 169331570
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide
CID 169328368
4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-nitrobenzenesulfonic acid
CID 169331607
4-amino-5-(2,3,4-trifluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326725
4-amino-5-(2,5-difluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331463
4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331296
4-amino-5-(5-chloro-2-morpholin-4-ylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328685
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxybenzenesulfonic acid
CID 169331490
[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid
CID 169327645
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-(4-tert-butylphenyl)sulfanylbenzenesulfonic acid
CID 169330236
4-amino-5-(2-pyrrolidin-1-ylsulfonylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327689

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid?
The IUPAC name of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid (CID 169331573) is 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid.
What is the SMILES notation for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid?
The canonical SMILES for 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid is Nc1c2c(cc(=O)n1-c1ccc(Cl)cc1S(=O)(=O)O)C(=O)NC2=O.
What is the InChIKey of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid?
The InChIKey is OVTQVXPCXZBNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O6S/c14-5-1-2-7(8(3-5)24(21,22)23)17-9(18)4-6-10(11(17)15)13(20)16-12(6)19/h1-4H,15H2,(H,16,19,20)(H,21,22,23).
What are the key properties of 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid?
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid has a molecular weight of 369.74 g/mol, XLogP of 0.20, 2 rotatable bonds, 3 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)-5-chlorobenzenesulfonic acid is sourced from PubChem (CID 169331573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).