5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile

C21H13BrN4O4 — CID 135698840

IUPAC5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C21H13BrN4O4/c1-10-14(8-23)18(27)25(2)19(28)15(10)9-24-26-20(29)12-5-3-4-11-16(22)7-6-13(17(11)12)21(26)30/h3-7,9,28H,1-2H3/b24-9+
InChIKeySLNCZDVXBPKLOH-PGGKNCGUSA-N
MW465.26 g/mol
LogP2.82
Rot. Bonds2

About 5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile

5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 135698840) has the molecular formula C21H13BrN4O4 and a molecular weight of 465.26 g/mol. Its IUPAC name is 5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID135698840
Molecular FormulaC21H13BrN4O4
Molecular Weight465.26 g/mol
Exact Mass464.01
IUPAC Name5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C21H13BrN4O4/c1-10-14(8-23)18(27)25(2)19(28)15(10)9-24-26-20(29)12-5-3-4-11-16(22)7-6-13(17(11)12)21(26)30/h3-7,9,28H,1-2H3/b24-9+
InChIKeySLNCZDVXBPKLOH-PGGKNCGUSA-N
XLogP2.82
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[(2,6-dimethylphenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 4194159
5-[[2-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 5080155
6-hydroxy-1,4-dimethyl-2-oxo-5-(phenyliminomethyl)pyridine-3-carbonitrile
CID 5127810
6-hydroxy-1,4-dimethyl-5-[(E)-[(3-methylphenyl)hydrazinylidene]methyl]-2-oxopyridine-3-carbonitrile
CID 135544692
6-bromo-2-[(E)-[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 135467621
6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 135589288
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 135668575
N-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]benzenesulfonamide
CID 851490
(1E)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea
CID 135615433
(1Z)-1-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylidene]-3-(2,3-dichlorophenyl)urea
CID 135699774
6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
CID 4013894
4-[(5-cyano-2-hydroxy-1,4-dimethyl-6-oxo-3-pyridinyl)methylideneamino]-N,N-diethylbenzenesulfonamide
CID 1021405

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 135698840) is 5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile is Cc1c(/C=N/N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)c(O)n(C)c(=O)c1C#N.
What is the InChIKey of 5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is SLNCZDVXBPKLOH-PGGKNCGUSA-N. The full InChI is InChI=1S/C21H13BrN4O4/c1-10-14(8-23)18(27)25(2)19(28)15(10)9-24-26-20(29)12-5-3-4-11-16(22)7-6-13(17(11)12)21(26)30/h3-7,9,28H,1-2H3/b24-9+.
What are the key properties of 5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 465.26 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135698840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).