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

C15H11BrN4O5 — CID 169330079

IUPAC4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1c([N+](=O)[O-])cc(Br)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1C
InChIInChI=1S/C15H11BrN4O5/c1-5-6(2)12(8(16)4-9(5)20(24)25)19-10(21)3-7-11(13(19)17)15(23)18-14(7)22/h3-4H,17H2,1-2H3,(H,18,22,23)
InChIKeyUERNBHCJNSRFRV-UHFFFAOYSA-N
MW407.18 g/mol
LogP1.59
Rot. Bonds2

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

4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169330079) has the molecular formula C15H11BrN4O5 and a molecular weight of 407.18 g/mol. Its IUPAC name is 4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

Compound Name4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
PubChem CID169330079
Molecular FormulaC15H11BrN4O5
Molecular Weight407.18 g/mol
Exact Mass405.99
IUPAC Name4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
SMILESCc1c([N+](=O)[O-])cc(Br)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1C
InChIInChI=1S/C15H11BrN4O5/c1-5-6(2)12(8(16)4-9(5)20(24)25)19-10(21)3-7-11(13(19)17)15(23)18-14(7)22/h3-4H,17H2,1-2H3,(H,18,22,23)
InChIKeyUERNBHCJNSRFRV-UHFFFAOYSA-N
XLogP1.59
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.18
LogP ≤ 51.59
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-(4-bromo-2,3-dimethyl-6-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327237
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-(6-bromo-3-chloro-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328862
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-(4-methoxy-3,5-dinitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169331377
4-amino-5-(4-bromo-2,6-diethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327103
4-amino-5-(3-bromo-4-fluoro-5-methylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328473
4-amino-5-(4-tert-butyl-2-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169326823
4-amino-5-(5,7-dibromo-1H-indazol-4-yl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329003
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-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The IUPAC name of 4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169330079) is 4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione.
What is the SMILES notation for 4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The canonical SMILES for 4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is Cc1c([N+](=O)[O-])cc(Br)c(-n2c(N)c3c(cc2=O)C(=O)NC3=O)c1C.
What is the InChIKey of 4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
The InChIKey is UERNBHCJNSRFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN4O5/c1-5-6(2)12(8(16)4-9(5)20(24)25)19-10(21)3-7-11(13(19)17)15(23)18-14(7)22/h3-4H,17H2,1-2H3,(H,18,22,23).
What are the key properties of 4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione?
4-amino-5-(6-bromo-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 407.18 g/mol, XLogP of 1.59, 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-2,3-dimethyl-4-nitrophenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169330079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).