(5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C17H12N4O4 — CID 20614844

IUPAC(5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(O)[nH]c(=O)c(/C=C/C=C2\C(=O)NC(=O)C(C#N)=C2C)c1C
InChIInChI=1S/C17H12N4O4/c1-8-10(14(22)20-16(24)12(8)7-18)5-4-6-11-9(2)13(19-3)17(25)21-15(11)23/h4-6H,1-2H3,(H,20,22,24)(H2,21,23,25)/b6-4+,10-5-
InChIKeyVXJMVQFQEXHQSM-JQGVROHRSA-N
MW336.31 g/mol
LogP1.38
Rot. Bonds2

About (5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 20614844) has the molecular formula C17H12N4O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is (5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID20614844
Molecular FormulaC17H12N4O4
Molecular Weight336.31 g/mol
Exact Mass336.09
IUPAC Name(5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILES[C-]#[N+]c1c(O)[nH]c(=O)c(/C=C/C=C2\C(=O)NC(=O)C(C#N)=C2C)c1C
InChIInChI=1S/C17H12N4O4/c1-8-10(14(22)20-16(24)12(8)7-18)5-4-6-11-9(2)13(19-3)17(25)21-15(11)23/h4-6H,1-2H3,(H,20,22,24)(H2,21,23,25)/b6-4+,10-5-
InChIKeyVXJMVQFQEXHQSM-JQGVROHRSA-N
XLogP1.38
TPSA127.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 20614844) is (5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is [C-]#[N+]c1c(O)[nH]c(=O)c(/C=C/C=C2\C(=O)NC(=O)C(C#N)=C2C)c1C.
What is the InChIKey of (5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is VXJMVQFQEXHQSM-JQGVROHRSA-N. The full InChI is InChI=1S/C17H12N4O4/c1-8-10(14(22)20-16(24)12(8)7-18)5-4-6-11-9(2)13(19-3)17(25)21-15(11)23/h4-6H,1-2H3,(H,20,22,24)(H2,21,23,25)/b6-4+,10-5-.
What are the key properties of (5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 336.31 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(E)-3-(6-hydroxy-5-isocyano-4-methyl-2-oxo-1H-pyridin-3-yl)prop-2-enylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 20614844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).