1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one

C12H14ClNO — CID 15179344

IUPAC1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one
SMILESCC1(CCl)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C12H14ClNO/c1-12(8-13)9-14(11(12)15)7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyHLBMORWTAOTEJH-UHFFFAOYSA-N
MW223.70 g/mol
LogP2.27
Rot. Bonds3

About 1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one

1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one (PubChem CID 15179344) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one.

Molecular Properties

Compound Name1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one
PubChem CID15179344
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one
SMILESCC1(CCl)CN(Cc2ccccc2)C1=O
InChIInChI=1S/C12H14ClNO/c1-12(8-13)9-14(11(12)15)7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyHLBMORWTAOTEJH-UHFFFAOYSA-N
XLogP2.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one?
The IUPAC name of 1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one (CID 15179344) is 1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one.
What is the SMILES notation for 1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one?
The canonical SMILES for 1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one is CC1(CCl)CN(Cc2ccccc2)C1=O.
What is the InChIKey of 1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one?
The InChIKey is HLBMORWTAOTEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-12(8-13)9-14(11(12)15)7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of 1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one?
1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one has a molecular weight of 223.70 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(chloromethyl)-3-methylazetidin-2-one is sourced from PubChem (CID 15179344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).