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

C13H9BClN3O5 — CID 169327645

IUPAC[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid
SMILESNc1c2c(cc(=O)n1-c1cc(B(O)O)ccc1Cl)C(=O)NC2=O
InChIInChI=1S/C13H9BClN3O5/c15-7-2-1-5(14(22)23)3-8(7)18-9(19)4-6-10(11(18)16)13(21)17-12(6)20/h1-4,22-23H,16H2,(H,17,20,21)
InChIKeySOEJYSWTYGRECM-UHFFFAOYSA-N
MW333.50 g/mol
LogP-1.36
Rot. Bonds2

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

[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid (PubChem CID 169327645) has the molecular formula C13H9BClN3O5 and a molecular weight of 333.50 g/mol. Its IUPAC name is [3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid.

Molecular Properties

Compound Name[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid
PubChem CID169327645
Molecular FormulaC13H9BClN3O5
Molecular Weight333.50 g/mol
Exact Mass333.03
IUPAC Name[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid
SMILESNc1c2c(cc(=O)n1-c1cc(B(O)O)ccc1Cl)C(=O)NC2=O
InChIInChI=1S/C13H9BClN3O5/c15-7-2-1-5(14(22)23)3-8(7)18-9(19)4-6-10(11(18)16)13(21)17-12(6)20/h1-4,22-23H,16H2,(H,17,20,21)
InChIKeySOEJYSWTYGRECM-UHFFFAOYSA-N
XLogP-1.36
TPSA134.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorobenzamide
CID 169327104
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzamide
CID 169331570
4-amino-5-(4-chloro-2-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327356
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chlorobenzenesulfonic acid
CID 169331573
4-amino-5-(2,3-dichloro-6-fluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331295
4-amino-5-(2-chloro-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326693
4-amino-5-(2-chloro-3-hydroxy-4-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331296
[5-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methylphenyl]boronic acid
CID 169330068
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-5-chloro-N,N-dimethylbenzamide
CID 169328368
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-(4-hydroxy-2,3-dimethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329010

Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid?
The IUPAC name of [3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid (CID 169327645) is [3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid.
What is the SMILES notation for [3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid?
The canonical SMILES for [3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid is Nc1c2c(cc(=O)n1-c1cc(B(O)O)ccc1Cl)C(=O)NC2=O.
What is the InChIKey of [3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid?
The InChIKey is SOEJYSWTYGRECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BClN3O5/c15-7-2-1-5(14(22)23)3-8(7)18-9(19)4-6-10(11(18)16)13(21)17-12(6)20/h1-4,22-23H,16H2,(H,17,20,21).
What are the key properties of [3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid?
[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-chlorophenyl]boronic acid has a molecular weight of 333.50 g/mol, XLogP of -1.36, 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)-4-chlorophenyl]boronic acid is sourced from PubChem (CID 169327645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).