1-cyclohexyl-3-methylidene-4-propylazetidin-2-one

C13H21NO — CID 12680775

IUPAC1-cyclohexyl-3-methylidene-4-propylazetidin-2-one
SMILESC=C1C(=O)N(C2CCCCC2)C1CCC
InChIInChI=1S/C13H21NO/c1-3-7-12-10(2)13(15)14(12)11-8-5-4-6-9-11/h11-12H,2-9H2,1H3
InChIKeyBDJMCGGWOUFZJC-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.89
Rot. Bonds3

About 1-cyclohexyl-3-methylidene-4-propylazetidin-2-one

1-cyclohexyl-3-methylidene-4-propylazetidin-2-one (PubChem CID 12680775) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-cyclohexyl-3-methylidene-4-propylazetidin-2-one.

Molecular Properties

Compound Name1-cyclohexyl-3-methylidene-4-propylazetidin-2-one
PubChem CID12680775
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name1-cyclohexyl-3-methylidene-4-propylazetidin-2-one
SMILESC=C1C(=O)N(C2CCCCC2)C1CCC
InChIInChI=1S/C13H21NO/c1-3-7-12-10(2)13(15)14(12)11-8-5-4-6-9-11/h11-12H,2-9H2,1H3
InChIKeyBDJMCGGWOUFZJC-UHFFFAOYSA-N
XLogP2.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.89
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-cyclohexyl-3-methylidene-4-propylazetidin-2-one?
The IUPAC name of 1-cyclohexyl-3-methylidene-4-propylazetidin-2-one (CID 12680775) is 1-cyclohexyl-3-methylidene-4-propylazetidin-2-one.
What is the SMILES notation for 1-cyclohexyl-3-methylidene-4-propylazetidin-2-one?
The canonical SMILES for 1-cyclohexyl-3-methylidene-4-propylazetidin-2-one is C=C1C(=O)N(C2CCCCC2)C1CCC.
What is the InChIKey of 1-cyclohexyl-3-methylidene-4-propylazetidin-2-one?
The InChIKey is BDJMCGGWOUFZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-7-12-10(2)13(15)14(12)11-8-5-4-6-9-11/h11-12H,2-9H2,1H3.
What are the key properties of 1-cyclohexyl-3-methylidene-4-propylazetidin-2-one?
1-cyclohexyl-3-methylidene-4-propylazetidin-2-one has a molecular weight of 207.32 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-methylidene-4-propylazetidin-2-one is sourced from PubChem (CID 12680775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).