4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C13H5Br2Cl2N3O3 — CID 169327157

IUPAC4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1c(Br)cc(Br)c(Cl)c1Cl)C(=O)NC2=O
InChIInChI=1S/C13H5Br2Cl2N3O3/c14-4-2-5(15)10(9(17)8(4)16)20-6(21)1-3-7(11(20)18)13(23)19-12(3)22/h1-2H,18H2,(H,19,22,23)
InChIKeyXPILFRHFGQFAQY-UHFFFAOYSA-N
MW481.92 g/mol
LogP3.14
Rot. Bonds1

About 4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169327157) has the molecular formula C13H5Br2Cl2N3O3 and a molecular weight of 481.92 g/mol. Its IUPAC name is 4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169327157
Molecular FormulaC13H5Br2Cl2N3O3
Molecular Weight481.92 g/mol
Exact Mass478.81
IUPAC Name4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1c(Br)cc(Br)c(Cl)c1Cl)C(=O)NC2=O
InChIInChI=1S/C13H5Br2Cl2N3O3/c14-4-2-5(15)10(9(17)8(4)16)20-6(21)1-3-7(11(20)18)13(23)19-12(3)22/h1-2H,18H2,(H,19,22,23)
InChIKeyXPILFRHFGQFAQY-UHFFFAOYSA-N
XLogP3.14
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(2-chloro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331307
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromo-6-fluorobenzonitrile
CID 169327158
4-amino-5-(5,7-dibromo-1H-indazol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329003
4-amino-5-(2,3,4,5,6-pentafluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326934
4-amino-5-(2,3-dichloro-6-fluorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331295
4-amino-5-(4-bromo-3-chloro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327033
4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328862
4-amino-5-(4-bromo-2,6-diethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327103
4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330079
4-amino-5-(2-fluoro-6-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326835
methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3,5-dibromobenzoate
CID 169331225
4-amino-5-(2,6-dichloro-3-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331199

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169327157) is 4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1c(Br)cc(Br)c(Cl)c1Cl)C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is XPILFRHFGQFAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Br2Cl2N3O3/c14-4-2-5(15)10(9(17)8(4)16)20-6(21)1-3-7(11(20)18)13(23)19-12(3)22/h1-2H,18H2,(H,19,22,23).
What are the key properties of 4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 481.92 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169327157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).