1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium

C15H19NO — CID 88736769

IUPAC1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium
SMILES[O-][N+]1(Cc2ccccc2)CC(C2=CCCC2)C1
InChIInChI=1S/C15H19NO/c17-16(10-13-6-2-1-3-7-13)11-15(12-16)14-8-4-5-9-14/h1-3,6-8,15H,4-5,9-12H2
InChIKeySRYBOQDKOWJKQT-UHFFFAOYSA-N
MW229.32 g/mol
LogP3.24
Rot. Bonds3

About 1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium

1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium (PubChem CID 88736769) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium.

Molecular Properties

Compound Name1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium
PubChem CID88736769
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium
SMILES[O-][N+]1(Cc2ccccc2)CC(C2=CCCC2)C1
InChIInChI=1S/C15H19NO/c17-16(10-13-6-2-1-3-7-13)11-15(12-16)14-8-4-5-9-14/h1-3,6-8,15H,4-5,9-12H2
InChIKeySRYBOQDKOWJKQT-UHFFFAOYSA-N
XLogP3.24
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium?
The IUPAC name of 1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium (CID 88736769) is 1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium.
What is the SMILES notation for 1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium?
The canonical SMILES for 1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium is [O-][N+]1(Cc2ccccc2)CC(C2=CCCC2)C1.
What is the InChIKey of 1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium?
The InChIKey is SRYBOQDKOWJKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c17-16(10-13-6-2-1-3-7-13)11-15(12-16)14-8-4-5-9-14/h1-3,6-8,15H,4-5,9-12H2.
What are the key properties of 1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium?
1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium has a molecular weight of 229.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(cyclopenten-1-yl)-1-oxidoazetidin-1-ium is sourced from PubChem (CID 88736769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).