1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one

C13H19NO — CID 173429247

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one
SMILESCCC1(C)CN(CC2=CCCC=C2)C1=O
InChIInChI=1S/C13H19NO/c1-3-13(2)10-14(12(13)15)9-11-7-5-4-6-8-11/h5,7-8H,3-4,6,9-10H2,1-2H3
InChIKeyRRTKTNKOBDSXEZ-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.52
Rot. Bonds3

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one

1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one (PubChem CID 173429247) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one
PubChem CID173429247
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one
SMILESCCC1(C)CN(CC2=CCCC=C2)C1=O
InChIInChI=1S/C13H19NO/c1-3-13(2)10-14(12(13)15)9-11-7-5-4-6-8-11/h5,7-8H,3-4,6,9-10H2,1-2H3
InChIKeyRRTKTNKOBDSXEZ-UHFFFAOYSA-N
XLogP2.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one (CID 173429247) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one is CCC1(C)CN(CC2=CCCC=C2)C1=O.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one?
The InChIKey is RRTKTNKOBDSXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-3-13(2)10-14(12(13)15)9-11-7-5-4-6-8-11/h5,7-8H,3-4,6,9-10H2,1-2H3.
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one?
1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one has a molecular weight of 205.30 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-3-ethyl-3-methylazetidin-2-one is sourced from PubChem (CID 173429247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).