4-(6-methyl-2-pyridinyl)but-3-yn-2-one

C10H9NO — CID 68576773

IUPAC4-(6-methyl-2-pyridinyl)but-3-yn-2-one
SMILESCC(=O)C#Cc1cccc(C)n1
InChIInChI=1S/C10H9NO/c1-8-4-3-5-10(11-8)7-6-9(2)12/h3-5H,1-2H3
InChIKeyNCCJLBMLRLMNRE-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.33
Rot. Bonds

About 4-(6-methyl-2-pyridinyl)but-3-yn-2-one

4-(6-methyl-2-pyridinyl)but-3-yn-2-one (PubChem CID 68576773) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 4-(6-methyl-2-pyridinyl)but-3-yn-2-one.

Molecular Properties

Compound Name4-(6-methyl-2-pyridinyl)but-3-yn-2-one
PubChem CID68576773
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name4-(6-methyl-2-pyridinyl)but-3-yn-2-one
SMILESCC(=O)C#Cc1cccc(C)n1
InChIInChI=1S/C10H9NO/c1-8-4-3-5-10(11-8)7-6-9(2)12/h3-5H,1-2H3
InChIKeyNCCJLBMLRLMNRE-UHFFFAOYSA-N
XLogP1.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(6-methyl-2-pyridinyl)but-3-yn-2-ol
CID 11263664
2-methyl-4-[2-(6-methyl-2-pyridinyl)ethynyl]-1,3-thiazole
CID 67030887
1-[2-fluoro-5-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]ethanone
CID 155337361
2-methyl-5-[2-(6-methyl-2-pyridinyl)ethynyl]pyridine
CID 18763105
bis(2,6-dimethylpyridine);palladium(2+);diacetate
CID 139114268
[3-[2-(6-methyl-2-pyridinyl)ethynyl]phenyl]methyl acetate
CID 54052261
1-(6-prop-1-ynyl-2-pyridinyl)ethanone
CID 155273358
N-acetyl-N-(6-methyl-2-pyridinyl)acetamide
CID 16638524
2,6-dimethylpyridine;ethane
CID 54453947
2,6-dimethylpyridine;sulfane
CID 134564621
1-[6-[3-[(Z)-1-(6-methyl-2-pyridinyl)ethylideneamino]oxyprop-1-ynyl]-2-pyridinyl]ethanone
CID 131741413
2-methyl-6-[(Z,3E)-3-(5-methylidenecyclopent-2-en-1-ylidene)hex-4-en-1-ynyl]pyridine
CID 143838158

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-2-pyridinyl)but-3-yn-2-one?
The IUPAC name of 4-(6-methyl-2-pyridinyl)but-3-yn-2-one (CID 68576773) is 4-(6-methyl-2-pyridinyl)but-3-yn-2-one.
What is the SMILES notation for 4-(6-methyl-2-pyridinyl)but-3-yn-2-one?
The canonical SMILES for 4-(6-methyl-2-pyridinyl)but-3-yn-2-one is CC(=O)C#Cc1cccc(C)n1.
What is the InChIKey of 4-(6-methyl-2-pyridinyl)but-3-yn-2-one?
The InChIKey is NCCJLBMLRLMNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-8-4-3-5-10(11-8)7-6-9(2)12/h3-5H,1-2H3.
What are the key properties of 4-(6-methyl-2-pyridinyl)but-3-yn-2-one?
4-(6-methyl-2-pyridinyl)but-3-yn-2-one has a molecular weight of 159.19 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-2-pyridinyl)but-3-yn-2-one is sourced from PubChem (CID 68576773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).