1-(azetidin-1-yl)but-3-yn-2-one

C7H9NO — CID 130722473

IUPAC1-(azetidin-1-yl)but-3-yn-2-one
SMILESC#CC(=O)CN1CCC1
InChIInChI=1S/C7H9NO/c1-2-7(9)6-8-4-3-5-8/h1H,3-6H2
InChIKeyPSTZNBKWXNYCEV-UHFFFAOYSA-N
MW123.15 g/mol
LogP-0.11
Rot. Bonds2

About 1-(azetidin-1-yl)but-3-yn-2-one

1-(azetidin-1-yl)but-3-yn-2-one (PubChem CID 130722473) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is 1-(azetidin-1-yl)but-3-yn-2-one.

Molecular Properties

Compound Name1-(azetidin-1-yl)but-3-yn-2-one
PubChem CID130722473
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name1-(azetidin-1-yl)but-3-yn-2-one
SMILESC#CC(=O)CN1CCC1
InChIInChI=1S/C7H9NO/c1-2-7(9)6-8-4-3-5-8/h1H,3-6H2
InChIKeyPSTZNBKWXNYCEV-UHFFFAOYSA-N
XLogP-0.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 5-0.11
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

1-Ethylazetidin-3-one
CID 57864687
1-[Methyl(prop-2-ynyl)amino]propan-2-one
CID 58018115
1-(Azetidin-1-yl)propan-2-one
CID 58679341
1-Propylazetidin-3-one
CID 91284889
1-(Dimethylamino)but-3-yn-2-one
CID 79077218
1-Prop-2-ynylazetidin-3-one
CID 91622711
1-But-3-yn-2-ylazetidin-3-one
CID 91622712
1-(Ethyl-d5)azetidin-3-one-2,2,4,4-d4
CID 172402018

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)but-3-yn-2-one?
The IUPAC name of 1-(azetidin-1-yl)but-3-yn-2-one (CID 130722473) is 1-(azetidin-1-yl)but-3-yn-2-one.
What is the SMILES notation for 1-(azetidin-1-yl)but-3-yn-2-one?
The canonical SMILES for 1-(azetidin-1-yl)but-3-yn-2-one is C#CC(=O)CN1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)but-3-yn-2-one?
The InChIKey is PSTZNBKWXNYCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO/c1-2-7(9)6-8-4-3-5-8/h1H,3-6H2.
What are the key properties of 1-(azetidin-1-yl)but-3-yn-2-one?
1-(azetidin-1-yl)but-3-yn-2-one has a molecular weight of 123.15 g/mol, XLogP of -0.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)but-3-yn-2-one is sourced from PubChem (CID 130722473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).