1-(2-methyl-4-pyridinyl)but-3-yn-1-one

C10H9NO — CID 106754540

IUPAC1-(2-methyl-4-pyridinyl)but-3-yn-1-one
SMILESC#CCC(=O)c1ccnc(C)c1
InChIInChI=1S/C10H9NO/c1-3-4-10(12)9-5-6-11-8(2)7-9/h1,5-7H,4H2,2H3
InChIKeyWYGCVFNAONVSPW-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.60
Rot. Bonds2

About 1-(2-methyl-4-pyridinyl)but-3-yn-1-one

1-(2-methyl-4-pyridinyl)but-3-yn-1-one (PubChem CID 106754540) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-(2-methyl-4-pyridinyl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(2-methyl-4-pyridinyl)but-3-yn-1-one
PubChem CID106754540
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name1-(2-methyl-4-pyridinyl)but-3-yn-1-one
SMILESC#CCC(=O)c1ccnc(C)c1
InChIInChI=1S/C10H9NO/c1-3-4-10(12)9-5-6-11-8(2)7-9/h1,5-7H,4H2,2H3
InChIKeyWYGCVFNAONVSPW-UHFFFAOYSA-N
XLogP1.60
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.60
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

1-(2-methyl-4-pyridinyl)but-3-en-1-one
CID 106754566
1-(3,4-dimethylphenyl)but-3-yn-1-one
CID 114962056
3-methylidene-1-(2-methyl-4-pyridinyl)pentan-1-one
CID 106754699
1-(2-methyl-4-pyridinyl)hexadecan-1-one
CID 142775906
2-cyclohexyl-1-(2-methyl-4-pyridinyl)ethanone
CID 106754594
1-(2-methyl-4-pyridinyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 106754677
(2-methyl-4-pyridinyl)-phenylmethanone
CID 12913274
N,2-dimethylpyridine-4-carboxamide;ethane
CID 143416894
dichloromethane;2-methylpyridine-4-carbohydrazide
CID 157362616
2-(4-chloro-3-fluorophenyl)-1-(2-methyl-4-pyridinyl)ethanone
CID 107890599
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-phenylpropan-1-one
CID 67015695
N-(2-hydroxy-2-methylbutyl)-2-methylpyridine-4-carboxamide
CID 106753404

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-pyridinyl)but-3-yn-1-one?
The IUPAC name of 1-(2-methyl-4-pyridinyl)but-3-yn-1-one (CID 106754540) is 1-(2-methyl-4-pyridinyl)but-3-yn-1-one.
What is the SMILES notation for 1-(2-methyl-4-pyridinyl)but-3-yn-1-one?
The canonical SMILES for 1-(2-methyl-4-pyridinyl)but-3-yn-1-one is C#CCC(=O)c1ccnc(C)c1.
What is the InChIKey of 1-(2-methyl-4-pyridinyl)but-3-yn-1-one?
The InChIKey is WYGCVFNAONVSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-3-4-10(12)9-5-6-11-8(2)7-9/h1,5-7H,4H2,2H3.
What are the key properties of 1-(2-methyl-4-pyridinyl)but-3-yn-1-one?
1-(2-methyl-4-pyridinyl)but-3-yn-1-one has a molecular weight of 159.19 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-pyridinyl)but-3-yn-1-one is sourced from PubChem (CID 106754540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).