4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one

C11H13ClN2O — CID 11356542

IUPAC4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one
SMILESCn1ncc(C#CC(C)(C)C)c(Cl)c1=O
InChIInChI=1S/C11H13ClN2O/c1-11(2,3)6-5-8-7-13-14(4)10(15)9(8)12/h7H,1-4H3
InChIKeyPKPSAEUDYGYFFL-UHFFFAOYSA-N
MW224.69 g/mol
LogP1.83
Rot. Bonds

About 4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one

4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one (PubChem CID 11356542) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one
PubChem CID11356542
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one
SMILESCn1ncc(C#CC(C)(C)C)c(Cl)c1=O
InChIInChI=1S/C11H13ClN2O/c1-11(2,3)6-5-8-7-13-14(4)10(15)9(8)12/h7H,1-4H3
InChIKeyPKPSAEUDYGYFFL-UHFFFAOYSA-N
XLogP1.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Chloro-2,5-dimethylpyridazin-3-one
CID 59803331
5-chloro-2-methyl-4-(1-propyn-1-yl)-3(2H)-pyridazinone
CID 68497641
4-Chloro-2,5-dimethylpyridazin-3-one;ethane
CID 164902787
4-Chloro-2-methyl-5-pent-1-ynylpyridazin-3-one
CID 11458495
5-Chloro-2-methyl-4-pent-1-ynylpyridazin-3-one
CID 12964329
4-Chloro-2-methyl-5-(2-trimethylsilylethynyl)pyridazin-3-one
CID 21583301
5-Chloro-4-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one
CID 21633984
5-(Aminomethyl)-4-chloro-2-methylpyridazin-3-one
CID 84654776
4,5-Dichloro-2-pent-3-ynylpyridazin-3-one
CID 104743595
4-Chloro-2-ethyl-5-methylpyridazin-3-one
CID 157622326
4-Chloro-2-[2-(dimethylamino)ethyl]-5-methylpyridazin-3-one
CID 157622329

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one (CID 11356542) is 4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one is Cn1ncc(C#CC(C)(C)C)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one?
The InChIKey is PKPSAEUDYGYFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-11(2,3)6-5-8-7-13-14(4)10(15)9(8)12/h7H,1-4H3.
What are the key properties of 4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one?
4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one has a molecular weight of 224.69 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(3,3-dimethylbut-1-ynyl)-2-methylpyridazin-3-one is sourced from PubChem (CID 11356542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).