1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one

C13H15NO — CID 131150840

IUPAC1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cnc(C)cc1C
InChIInChI=1S/C13H15NO/c1-4-5-6-7-13(15)12-9-14-11(3)8-10(12)2/h8-9H,6-7H2,1-3H3
InChIKeyIFFYBVMXKNTPPK-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.68
Rot. Bonds3

About 1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one

1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one (PubChem CID 131150840) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one
PubChem CID131150840
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cnc(C)cc1C
InChIInChI=1S/C13H15NO/c1-4-5-6-7-13(15)12-9-14-11(3)8-10(12)2/h8-9H,6-7H2,1-3H3
InChIKeyIFFYBVMXKNTPPK-UHFFFAOYSA-N
XLogP2.68
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.68
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-(5-bromo-2-methylphenyl)hex-4-yn-1-one
CID 115801638
4,6-dimethylpyridine-3-carboxylic acid
CID 817290
[2-(4,6-dimethyl-3-pyridinyl)-2-oxoethyl] formate
CID 174729973
1-quinoxalin-6-ylhex-4-yn-1-one
CID 104803233
1-(2,5-dichlorophenyl)hex-4-yn-1-one
CID 115801520
1-(2,5-dichlorothiophen-3-yl)hex-4-yn-1-one
CID 107967789
1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one
CID 107967788
1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
CID 114905936
1-(2-chloro-4-fluorophenyl)hex-4-yn-1-one
CID 104803171
1-(4-tert-butyl-2,6-dimethylphenyl)hept-5-yn-2-one
CID 104803053
2-amino-1-(4,6-dimethyl-3-pyridinyl)propan-1-one
CID 83827929
1-(4-iodophenyl)hex-4-yn-1-one
CID 115801652

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one?
The IUPAC name of 1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one (CID 131150840) is 1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one.
What is the SMILES notation for 1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one?
The canonical SMILES for 1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one is CC#CCCC(=O)c1cnc(C)cc1C.
What is the InChIKey of 1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one?
The InChIKey is IFFYBVMXKNTPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-4-5-6-7-13(15)12-9-14-11(3)8-10(12)2/h8-9H,6-7H2,1-3H3.
What are the key properties of 1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one?
1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one has a molecular weight of 201.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-3-pyridinyl)hex-4-yn-1-one is sourced from PubChem (CID 131150840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).