(5Z)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile

C16H15N3O2 — CID 59550330

IUPAC(5Z)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C)C(=O)/C1=C\C=C1C=CN(C)C=C1
InChIInChI=1S/C16H15N3O2/c1-11-13(5-4-12-6-8-18(2)9-7-12)15(20)19(3)16(21)14(11)10-17/h4-9H,1-3H3/b13-5-
InChIKeyHMBPOUPEBWDNPH-ACAGNQJTSA-N
MW281.32 g/mol
LogP1.65
Rot. Bonds1

About (5Z)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile

(5Z)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 59550330) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is (5Z)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5Z)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile
PubChem CID59550330
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name(5Z)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile
SMILESCC1=C(C#N)C(=O)N(C)C(=O)/C1=C\C=C1C=CN(C)C=C1
InChIInChI=1S/C16H15N3O2/c1-11-13(5-4-12-6-8-18(2)9-7-12)15(20)19(3)16(21)14(11)10-17/h4-9H,1-3H3/b13-5-
InChIKeyHMBPOUPEBWDNPH-ACAGNQJTSA-N
XLogP1.65
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5Z)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile (CID 59550330) is (5Z)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5Z)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5Z)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C)C(=O)/C1=C\C=C1C=CN(C)C=C1.
What is the InChIKey of (5Z)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is HMBPOUPEBWDNPH-ACAGNQJTSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-13(5-4-12-6-8-18(2)9-7-12)15(20)19(3)16(21)14(11)10-17/h4-9H,1-3H3/b13-5-.
What are the key properties of (5Z)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile?
(5Z)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 281.32 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1,4-dimethyl-5-[2-(1-methyl-4-pyridinylidene)ethylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 59550330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).