2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one

C13H18N2O — CID 118136027

IUPAC2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one
SMILESC/C=C(\C=C/CC)n1ncc(C)c(C)c1=O
InChIInChI=1S/C13H18N2O/c1-5-7-8-12(6-2)15-13(16)11(4)10(3)9-14-15/h6-9H,5H2,1-4H3/b8-7-,12-6+
InChIKeyUYKZPZFNKGAGEY-HRZQEMGZSA-N
MW218.30 g/mol
LogP2.69
Rot. Bonds3

About 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one

2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one (PubChem CID 118136027) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one.

Molecular Properties

Compound Name2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one
PubChem CID118136027
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one
SMILESC/C=C(\C=C/CC)n1ncc(C)c(C)c1=O
InChIInChI=1S/C13H18N2O/c1-5-7-8-12(6-2)15-13(16)11(4)10(3)9-14-15/h6-9H,5H2,1-4H3/b8-7-,12-6+
InChIKeyUYKZPZFNKGAGEY-HRZQEMGZSA-N
XLogP2.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Methyl-6-(trifluoromethyl)pyrido[1,2-b]pyridazin-8-one
CID 59284028
4,5-Dimethylpyrido[1,2-b]pyridazin-8-one
CID 117803805
1-[4,5-Di(ethylidene)pyrazol-1-yl]ethanone
CID 123404805
4,5-dimethyl-2-[(3E)-5-methylhexa-1,3,5-trien-3-yl]pyridazin-3-one
CID 126547358
4,5-dimethyl-2-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]pyridazin-3-one
CID 126547638
ethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one
CID 142986180
ethane;3-methyl-7H-cyclohepta[d]pyridazin-4-one;propane
CID 145166497
ethane;2-[(2E)-2-ethenylpenta-2,4-dienyl]-5-methylpyridazin-3-one
CID 145299053
Potassium 2-(3-methylbenzene-6-id-1-yl)pyridazin-3-one
CID 145638879
2-[(3E,5Z)-2,5-dimethylhepta-1,3,5-trien-3-yl]pyridazin-3-one
CID 145639120
2-(5-methylidenecyclohexa-1,3-dien-1-yl)-4H-pyrazol-3-one
CID 151521695
5-[Ethenyl(propan-2-yl)amino]-4-prop-1-en-2-yl-2-propylpyridazin-3-one
CID 166649920

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one?
The IUPAC name of 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one (CID 118136027) is 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one.
What is the SMILES notation for 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one?
The canonical SMILES for 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one is C/C=C(\C=C/CC)n1ncc(C)c(C)c1=O.
What is the InChIKey of 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one?
The InChIKey is UYKZPZFNKGAGEY-HRZQEMGZSA-N. The full InChI is InChI=1S/C13H18N2O/c1-5-7-8-12(6-2)15-13(16)11(4)10(3)9-14-15/h6-9H,5H2,1-4H3/b8-7-,12-6+.
What are the key properties of 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one?
2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one has a molecular weight of 218.30 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4,5-dimethylpyridazin-3-one is sourced from PubChem (CID 118136027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).