1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one

C9H13NO — CID 126988479

IUPAC1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCC1(C)C
InChIInChI=1S/C9H13NO/c1-4-5-8(11)10-7-6-9(10,2)3/h6-7H2,1-3H3
InChIKeyCWOKGHWRDYOYEB-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.02
Rot. Bonds

About 1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one

1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one (PubChem CID 126988479) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one
PubChem CID126988479
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCC1(C)C
InChIInChI=1S/C9H13NO/c1-4-5-8(11)10-7-6-9(10,2)3/h6-7H2,1-3H3
InChIKeyCWOKGHWRDYOYEB-UHFFFAOYSA-N
XLogP1.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)but-2-yn-1-one
CID 130735696
1-(azetidin-1-yl)but-2-yn-1-one
CID 130809190
methyl 2,2-dimethylazetidine-1-carboxylate
CID 126990009
1-but-2-ynoyl-2-ethylpyrrolidine-2-carboxylic acid
CID 107986958
(1-aminocyclopropyl)-(2,2-dimethylazetidin-1-yl)methanone
CID 130683901
4-but-2-ynoyl-3,3-dimethylpiperazine-2,6-dione
CID 107989921
(2S)-1-(2,2-dimethylazetidin-1-yl)-2-hydroxy-3-methylbutan-1-one
CID 131154451
(2,2-dimethylazetidin-1-yl)-[(1S,2S)-2-methylcyclopropyl]methanone
CID 130703615
1-(2,2-dimethylazetidin-1-yl)-3,3-dimethylbutan-1-one
CID 130734788
1-(2,2-dimethylpiperidin-1-yl)prop-2-en-1-one
CID 123423151
1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one
CID 130656011
(2,4-diaminophenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 63215793

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one?
The IUPAC name of 1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one (CID 126988479) is 1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one.
What is the SMILES notation for 1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one?
The canonical SMILES for 1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one is CC#CC(=O)N1CCC1(C)C.
What is the InChIKey of 1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one?
The InChIKey is CWOKGHWRDYOYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-4-5-8(11)10-7-6-9(10,2)3/h6-7H2,1-3H3.
What are the key properties of 1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one?
1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one has a molecular weight of 151.21 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one is sourced from PubChem (CID 126988479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).