1-(3-methylazetidin-3-yl)but-3-yn-1-one

C8H11NO — CID 131149684

IUPAC1-(3-methylazetidin-3-yl)but-3-yn-1-one
SMILESC#CCC(=O)C1(C)CNC1
InChIInChI=1S/C8H11NO/c1-3-4-7(10)8(2)5-9-6-8/h1,9H,4-6H2,2H3
InChIKeyUDCSRIICHDPLMJ-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.19
Rot. Bonds2

About 1-(3-methylazetidin-3-yl)but-3-yn-1-one

1-(3-methylazetidin-3-yl)but-3-yn-1-one (PubChem CID 131149684) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is 1-(3-methylazetidin-3-yl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(3-methylazetidin-3-yl)but-3-yn-1-one
PubChem CID131149684
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name1-(3-methylazetidin-3-yl)but-3-yn-1-one
SMILESC#CCC(=O)C1(C)CNC1
InChIInChI=1S/C8H11NO/c1-3-4-7(10)8(2)5-9-6-8/h1,9H,4-6H2,2H3
InChIKeyUDCSRIICHDPLMJ-UHFFFAOYSA-N
XLogP0.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-propylpiperidin-3-yl)but-3-yn-1-one
CID 116569591
CID 165141051
CID 165141051
1-(1-methylcyclopentyl)pent-3-yn-1-one
CID 114964878
1-(3-ethylpyrrolidin-3-yl)pent-4-yn-1-one
CID 116570384
1-(1-aminocyclopentyl)but-3-yn-1-one
CID 116558666
bis(2,2,6,6-tetramethylpiperazin-1-yl)methanone
CID 174397328
butyl 3-methylazetidine-3-carboxylate
CID 174909685
3-methyl-N-piperidin-1-ylazetidine-3-carboxamide
CID 130871384
2,5-dihydropyrrol-1-yl-(3-methylazetidin-3-yl)methanone
CID 131198163
N-tert-butyl-3-methylazetidine-3-carboxamide
CID 130880266
2-(2,2-dimethylpiperazin-1-yl)-N-prop-2-ynylacetamide
CID 65460562
2-amino-1-(3-methylpiperidin-3-yl)ethanone
CID 115012172

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylazetidin-3-yl)but-3-yn-1-one?
The IUPAC name of 1-(3-methylazetidin-3-yl)but-3-yn-1-one (CID 131149684) is 1-(3-methylazetidin-3-yl)but-3-yn-1-one.
What is the SMILES notation for 1-(3-methylazetidin-3-yl)but-3-yn-1-one?
The canonical SMILES for 1-(3-methylazetidin-3-yl)but-3-yn-1-one is C#CCC(=O)C1(C)CNC1.
What is the InChIKey of 1-(3-methylazetidin-3-yl)but-3-yn-1-one?
The InChIKey is UDCSRIICHDPLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-3-4-7(10)8(2)5-9-6-8/h1,9H,4-6H2,2H3.
What are the key properties of 1-(3-methylazetidin-3-yl)but-3-yn-1-one?
1-(3-methylazetidin-3-yl)but-3-yn-1-one has a molecular weight of 137.18 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylazetidin-3-yl)but-3-yn-1-one is sourced from PubChem (CID 131149684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).