(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

C17H16N2O4 — CID 19109496

IUPAC(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1ccc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)cc1OC
InChIInChI=1S/C17H16N2O4/c1-10-12(16(20)19(2)17(21)13(10)9-18)7-11-5-6-14(22-3)15(8-11)23-4/h5-8H,1-4H3/b12-7+
InChIKeyCCHIAUVRBSLXNY-KPKJPENVSA-N
MW312.33 g/mol
LogP1.93
Rot. Bonds3

About (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19109496) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19109496
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1ccc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)cc1OC
InChIInChI=1S/C17H16N2O4/c1-10-12(16(20)19(2)17(21)13(10)9-18)7-11-5-6-14(22-3)15(8-11)23-4/h5-8H,1-4H3/b12-7+
InChIKeyCCHIAUVRBSLXNY-KPKJPENVSA-N
XLogP1.93
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', '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 (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile (CID 19109496) is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is COc1ccc(/C=C2/C(=O)N(C)C(=O)C(C#N)=C2C)cc1OC.
What is the InChIKey of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is CCHIAUVRBSLXNY-KPKJPENVSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-10-12(16(20)19(2)17(21)13(10)9-18)7-11-5-6-14(22-3)15(8-11)23-4/h5-8H,1-4H3/b12-7+.
What are the key properties of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 312.33 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19109496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).