1-(azetidin-1-yl)-2-methylprop-2-en-1-one

C7H11NO — CID 22007221

IUPAC1-(azetidin-1-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCC1
InChIInChI=1S/C7H11NO/c1-6(2)7(9)8-4-3-5-8/h1,3-5H2,2H3
InChIKeyNLKDLXOOXHSHLN-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.79
Rot. Bonds1

About 1-(azetidin-1-yl)-2-methylprop-2-en-1-one

1-(azetidin-1-yl)-2-methylprop-2-en-1-one (PubChem CID 22007221) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-methylprop-2-en-1-one
PubChem CID22007221
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name1-(azetidin-1-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCC1
InChIInChI=1S/C7H11NO/c1-6(2)7(9)8-4-3-5-8/h1,3-5H2,2H3
InChIKeyNLKDLXOOXHSHLN-UHFFFAOYSA-N
XLogP0.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(azetidin-1-yl)-2-methylprop-2-en-1-one (CID 22007221) is 1-(azetidin-1-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(azetidin-1-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(azetidin-1-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-methylprop-2-en-1-one?
The InChIKey is NLKDLXOOXHSHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-6(2)7(9)8-4-3-5-8/h1,3-5H2,2H3.
What are the key properties of 1-(azetidin-1-yl)-2-methylprop-2-en-1-one?
1-(azetidin-1-yl)-2-methylprop-2-en-1-one has a molecular weight of 125.17 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 22007221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).