1-(azetidin-1-yl)but-2-yn-1-one

C7H9NO — CID 130809190

IUPAC1-(azetidin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCC1
InChIInChI=1S/C7H9NO/c1-2-4-7(9)8-5-3-6-8/h3,5-6H2,1H3
InChIKeyYAQDCHAGLHFKCP-UHFFFAOYSA-N
MW123.15 g/mol
LogP0.24
Rot. Bonds

About 1-(azetidin-1-yl)but-2-yn-1-one

1-(azetidin-1-yl)but-2-yn-1-one (PubChem CID 130809190) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1-(azetidin-1-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(azetidin-1-yl)but-2-yn-1-one
PubChem CID130809190
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1-(azetidin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCC1
InChIInChI=1S/C7H9NO/c1-2-4-7(9)8-5-3-6-8/h3,5-6H2,1H3
InChIKeyYAQDCHAGLHFKCP-UHFFFAOYSA-N
XLogP0.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 50.24
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-(1,4-oxazepan-4-yl)but-2-yn-1-one
CID 126990282
1-(4-methylpiperidin-1-yl)but-2-yn-1-one
CID 118234091
tert-butyl N-methylcarbamate;1-pyrrolidin-1-ylbut-2-yn-1-one
CID 178120124
acetonitrile;ethane;1-[4-(methylamino)piperidin-1-yl]but-2-yn-1-one
CID 168894399
1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]but-2-yn-1-one
CID 106741463
ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
CID 142291069
1-(3-hydroxypyrrolidin-1-yl)but-2-yn-1-one
CID 107989544
3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one
CID 131075667
1-(azetidin-1-yl)prop-2-yn-1-one
CID 131225344
1-(2,2-dimethylazetidin-1-yl)but-2-yn-1-one
CID 126988479
1-(3-methylpiperazin-1-yl)but-2-yn-1-one
CID 107990484
1-(2-propan-2-yl-6-azaspiro[3.5]nonan-6-yl)but-2-yn-1-one
CID 123693953

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)but-2-yn-1-one?
The IUPAC name of 1-(azetidin-1-yl)but-2-yn-1-one (CID 130809190) is 1-(azetidin-1-yl)but-2-yn-1-one.
What is the SMILES notation for 1-(azetidin-1-yl)but-2-yn-1-one?
The canonical SMILES for 1-(azetidin-1-yl)but-2-yn-1-one is CC#CC(=O)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)but-2-yn-1-one?
The InChIKey is YAQDCHAGLHFKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-2-4-7(9)8-5-3-6-8/h3,5-6H2,1H3.
What are the key properties of 1-(azetidin-1-yl)but-2-yn-1-one?
1-(azetidin-1-yl)but-2-yn-1-one has a molecular weight of 123.15 g/mol, XLogP of 0.24, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)but-2-yn-1-one is sourced from PubChem (CID 130809190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).