6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile

C20H12N4O5 — CID 135589288

IUPAC6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1c(/C=N/N2C(=O)c3cccc4cc(O)cc(c34)C2=O)c(O)[nH]c(=O)c1C#N
InChIInChI=1S/C20H12N4O5/c1-9-14(7-21)17(26)23-18(27)15(9)8-22-24-19(28)12-4-2-3-10-5-11(25)6-13(16(10)12)20(24)29/h2-6,8,25H,1H3,(H2,23,26,27)/b22-8+
InChIKeyVIYQWQXSJSYYMO-GZIVZEMBSA-N
MW388.34 g/mol
LogP1.75
Rot. Bonds2

About 6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile

6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 135589288) has the molecular formula C20H12N4O5 and a molecular weight of 388.34 g/mol. Its IUPAC name is 6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID135589288
Molecular FormulaC20H12N4O5
Molecular Weight388.34 g/mol
Exact Mass388.08
IUPAC Name6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1c(/C=N/N2C(=O)c3cccc4cc(O)cc(c34)C2=O)c(O)[nH]c(=O)c1C#N
InChIInChI=1S/C20H12N4O5/c1-9-14(7-21)17(26)23-18(27)15(9)8-22-24-19(28)12-4-2-3-10-5-11(25)6-13(16(10)12)20(24)29/h2-6,8,25H,1H3,(H2,23,26,27)/b22-8+
InChIKeyVIYQWQXSJSYYMO-GZIVZEMBSA-N
XLogP1.75
TPSA146.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 51.75
H-Bond Donors ≤ 53
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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Launch Full Analysis

Related Compounds

2-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione
CID 4609786
2-[(E)-[1-(2-bromo-4,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-5-hydroxybenzo[de]isoquinoline-1,3-dione
CID 135432491
5-[(E)-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 135698840
5-[(4-bromo-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 4166133
6-hydroxy-4-methyl-2-oxo-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]-1H-pyridine-3-carbonitrile
CID 3545752
2-amino-5-hydroxybenzo[de]isoquinoline-1,3-dione
CID 2876369
2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 45114683
3-[(5-cyano-2-hydroxy-4-methyl-6-oxo-1H-pyridin-3-yl)methylideneamino]-4-methylbenzoic acid
CID 135589265
6-bromo-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 4257200
5-bromo-2-[(E)-[2-(3,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 135451335
2-hydroxy-4-methyl-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 11679891
2-[(Z)-[4-[ethyl(2-hydroxyethyl)amino]-2-methylphenyl]methylideneamino]benzo[de]isoquinoline-1,3-dione
CID 9257449

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 135589288) is 6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1c(/C=N/N2C(=O)c3cccc4cc(O)cc(c34)C2=O)c(O)[nH]c(=O)c1C#N.
What is the InChIKey of 6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is VIYQWQXSJSYYMO-GZIVZEMBSA-N. The full InChI is InChI=1S/C20H12N4O5/c1-9-14(7-21)17(26)23-18(27)15(9)8-22-24-19(28)12-4-2-3-10-5-11(25)6-13(16(10)12)20(24)29/h2-6,8,25H,1H3,(H2,23,26,27)/b22-8+.
What are the key properties of 6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile?
6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 388.34 g/mol, XLogP of 1.75, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(E)-(5-hydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-4-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 135589288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).