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

C9H16ClNO — CID 15179342

IUPAC1-butyl-3-(chloromethyl)-3-methylazetidin-2-one
SMILESCCCCN1CC(C)(CCl)C1=O
InChIInChI=1S/C9H16ClNO/c1-3-4-5-11-7-9(2,6-10)8(11)12/h3-7H2,1-2H3
InChIKeyOQHOZFZOFPZERT-UHFFFAOYSA-N
MW189.69 g/mol
LogP1.87
Rot. Bonds4

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

1-butyl-3-(chloromethyl)-3-methylazetidin-2-one (PubChem CID 15179342) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 1-butyl-3-(chloromethyl)-3-methylazetidin-2-one.

Molecular Properties

Compound Name1-butyl-3-(chloromethyl)-3-methylazetidin-2-one
PubChem CID15179342
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name1-butyl-3-(chloromethyl)-3-methylazetidin-2-one
SMILESCCCCN1CC(C)(CCl)C1=O
InChIInChI=1S/C9H16ClNO/c1-3-4-5-11-7-9(2,6-10)8(11)12/h3-7H2,1-2H3
InChIKeyOQHOZFZOFPZERT-UHFFFAOYSA-N
XLogP1.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.87
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-butyl-3-(chloromethyl)-3-methylazetidin-2-one?
The IUPAC name of 1-butyl-3-(chloromethyl)-3-methylazetidin-2-one (CID 15179342) is 1-butyl-3-(chloromethyl)-3-methylazetidin-2-one.
What is the SMILES notation for 1-butyl-3-(chloromethyl)-3-methylazetidin-2-one?
The canonical SMILES for 1-butyl-3-(chloromethyl)-3-methylazetidin-2-one is CCCCN1CC(C)(CCl)C1=O.
What is the InChIKey of 1-butyl-3-(chloromethyl)-3-methylazetidin-2-one?
The InChIKey is OQHOZFZOFPZERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-3-4-5-11-7-9(2,6-10)8(11)12/h3-7H2,1-2H3.
What are the key properties of 1-butyl-3-(chloromethyl)-3-methylazetidin-2-one?
1-butyl-3-(chloromethyl)-3-methylazetidin-2-one has a molecular weight of 189.69 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(chloromethyl)-3-methylazetidin-2-one is sourced from PubChem (CID 15179342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).