1-(azetidin-1-yl)-3-methylbut-3-en-1-one

C8H13NO — CID 155738166

IUPAC1-(azetidin-1-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)N1CCC1
InChIInChI=1S/C8H13NO/c1-7(2)6-8(10)9-4-3-5-9/h1,3-6H2,2H3
InChIKeyWAOXKARJBLAIRX-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.18
Rot. Bonds2

About 1-(azetidin-1-yl)-3-methylbut-3-en-1-one

1-(azetidin-1-yl)-3-methylbut-3-en-1-one (PubChem CID 155738166) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(azetidin-1-yl)-3-methylbut-3-en-1-one
PubChem CID155738166
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-(azetidin-1-yl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)N1CCC1
InChIInChI=1S/C8H13NO/c1-7(2)6-8(10)9-4-3-5-9/h1,3-6H2,2H3
InChIKeyWAOXKARJBLAIRX-UHFFFAOYSA-N
XLogP1.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[3-(azetidin-1-yl)-3-oxopropyl]-methylamino]piperidin-1-yl]-3-methylbut-3-en-1-one
CID 145317118
1-(3,4-dimethylpyrrolidin-1-yl)-3-methylbut-3-en-1-one
CID 131102209
3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one
CID 130627645
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
CID 130920541
1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
CID 54916137
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660
N-[2-(azetidin-1-yl)-2-oxoethyl]acetamide
CID 121325487
1-(azetidin-1-yl)ethanone
CID 14061673
2-[2-(2-methylprop-2-enoxy)ethylamino]-1-pyrrolidin-1-ylethanone
CID 114467731
1-(azetidin-1-yl)-2-methylsulfanylethanone
CID 128928827
ethene;1-pyrrolidin-1-ylpropan-1-one
CID 158024233
1-(4-methylpiperidin-1-yl)-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941930

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(azetidin-1-yl)-3-methylbut-3-en-1-one (CID 155738166) is 1-(azetidin-1-yl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(azetidin-1-yl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(azetidin-1-yl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-3-methylbut-3-en-1-one?
The InChIKey is WAOXKARJBLAIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-7(2)6-8(10)9-4-3-5-9/h1,3-6H2,2H3.
What are the key properties of 1-(azetidin-1-yl)-3-methylbut-3-en-1-one?
1-(azetidin-1-yl)-3-methylbut-3-en-1-one has a molecular weight of 139.20 g/mol, XLogP of 1.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 155738166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).