1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one

C10H9NO — CID 105108206

IUPAC1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one
SMILESC#CC(=O)c1ccc(C)nc1C
InChIInChI=1S/C10H9NO/c1-4-10(12)9-6-5-7(2)11-8(9)3/h1,5-6H,2-3H3
InChIKeyDJHGYVGWTBPITJ-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.51
Rot. Bonds1

About 1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one

1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one (PubChem CID 105108206) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one
PubChem CID105108206
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one
SMILESC#CC(=O)c1ccc(C)nc1C
InChIInChI=1S/C10H9NO/c1-4-10(12)9-6-5-7(2)11-8(9)3/h1,5-6H,2-3H3
InChIKeyDJHGYVGWTBPITJ-UHFFFAOYSA-N
XLogP1.51
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethylpyridine-3-carboxamide
CID 2824850
2,6-dimethylpyridine-3-carboxamide;hydrochloride
CID 67300853
1-(2,6-dimethyl-3-pyridinyl)-2-methylpropan-1-one
CID 11030369
1-(2-methylquinolin-4-yl)prop-2-yn-1-one
CID 105108238
2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79279582
2-[(2,6-dimethylpyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 62829026
1-(2,6-dimethyl-3-pyridinyl)-2-ethylbutan-1-one
CID 105117428
N,N-diethyl-2,6-dimethylpyridine-3-carboxamide
CID 60924937
1-(2,6-dimethyl-3-pyridinyl)-3-methylbutan-1-one
CID 105077565
(2,6-dimethyl-3-pyridinyl)-(2-phenylcyclopropyl)methanone
CID 105134802
(4-chlorophenyl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 115604683
azepan-1-yl-(2,6-dimethyl-3-pyridinyl)methanone
CID 60924601

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one?
The IUPAC name of 1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one (CID 105108206) is 1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one?
The canonical SMILES for 1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one is C#CC(=O)c1ccc(C)nc1C.
What is the InChIKey of 1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one?
The InChIKey is DJHGYVGWTBPITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-4-10(12)9-6-5-7(2)11-8(9)3/h1,5-6H,2-3H3.
What are the key properties of 1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one?
1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one has a molecular weight of 159.19 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one is sourced from PubChem (CID 105108206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).