4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

C13H6BrClN4O5 — CID 169328862

IUPAC4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1c(Br)ccc(Cl)c1[N+](=O)[O-])C(=O)NC2=O
InChIInChI=1S/C13H6BrClN4O5/c14-5-1-2-6(15)10(19(23)24)9(5)18-7(20)3-4-8(11(18)16)13(22)17-12(4)21/h1-3H,16H2,(H,17,21,22)
InChIKeySVNKPJHBZOSPOG-UHFFFAOYSA-N
MW413.57 g/mol
LogP1.63
Rot. Bonds2

About 4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169328862) has the molecular formula C13H6BrClN4O5 and a molecular weight of 413.57 g/mol. Its IUPAC name is 4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169328862
Molecular FormulaC13H6BrClN4O5
Molecular Weight413.57 g/mol
Exact Mass411.92
IUPAC Name4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESNc1c2c(cc(=O)n1-c1c(Br)ccc(Cl)c1[N+](=O)[O-])C(=O)NC2=O
InChIInChI=1S/C13H6BrClN4O5/c14-5-1-2-6(15)10(19(23)24)9(5)18-7(20)3-4-8(11(18)16)13(22)17-12(4)21/h1-3H,16H2,(H,17,21,22)
InChIKeySVNKPJHBZOSPOG-UHFFFAOYSA-N
XLogP1.63
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(2,6-dichloro-3-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331199
4-amino-5-(4,6-dibromo-2,3-dichlorophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327157
4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330079
4-amino-5-(4-bromo-2,3-dimethyl-6-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327237
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-(2,4-dibromo-3-fluoro-6-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330913
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-bromo-5-nitrobenzamide
CID 169328237
4-amino-5-(4-bromo-3-chloro-2-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327033
4-amino-5-(3-fluoro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327005
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)-6-fluoro-3-nitrobenzoic acid
CID 169330893

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169328862) is 4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1c(Br)ccc(Cl)c1[N+](=O)[O-])C(=O)NC2=O.
What is the InChIKey of 4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is SVNKPJHBZOSPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrClN4O5/c14-5-1-2-6(15)10(19(23)24)9(5)18-7(20)3-4-8(11(18)16)13(22)17-12(4)21/h1-3H,16H2,(H,17,21,22).
What are the key properties of 4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 413.57 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169328862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).