3-(chloromethyl)-4-ethyl-1,2-oxazole

C6H8ClNO — CID 146050155

IUPAC3-(chloromethyl)-4-ethyl-1,2-oxazole
SMILESCCc1conc1CCl
InChIInChI=1S/C6H8ClNO/c1-2-5-4-9-8-6(5)3-7/h4H,2-3H2,1H3
InChIKeyAZPSUGGVENKYJL-UHFFFAOYSA-N
MW145.59 g/mol
LogP1.98
Rot. Bonds2

About 3-(chloromethyl)-4-ethyl-1,2-oxazole

3-(chloromethyl)-4-ethyl-1,2-oxazole (PubChem CID 146050155) has the molecular formula C6H8ClNO and a molecular weight of 145.59 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethyl-1,2-oxazole.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethyl-1,2-oxazole
PubChem CID146050155
Molecular FormulaC6H8ClNO
Molecular Weight145.59 g/mol
Exact Mass145.03
IUPAC Name3-(chloromethyl)-4-ethyl-1,2-oxazole
SMILESCCc1conc1CCl
InChIInChI=1S/C6H8ClNO/c1-2-5-4-9-8-6(5)3-7/h4H,2-3H2,1H3
InChIKeyAZPSUGGVENKYJL-UHFFFAOYSA-N
XLogP1.98
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(chloromethyl)-4-ethyl-1,2-oxazole?
The IUPAC name of 3-(chloromethyl)-4-ethyl-1,2-oxazole (CID 146050155) is 3-(chloromethyl)-4-ethyl-1,2-oxazole.
What is the SMILES notation for 3-(chloromethyl)-4-ethyl-1,2-oxazole?
The canonical SMILES for 3-(chloromethyl)-4-ethyl-1,2-oxazole is CCc1conc1CCl.
What is the InChIKey of 3-(chloromethyl)-4-ethyl-1,2-oxazole?
The InChIKey is AZPSUGGVENKYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO/c1-2-5-4-9-8-6(5)3-7/h4H,2-3H2,1H3.
What are the key properties of 3-(chloromethyl)-4-ethyl-1,2-oxazole?
3-(chloromethyl)-4-ethyl-1,2-oxazole has a molecular weight of 145.59 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethyl-1,2-oxazole is sourced from PubChem (CID 146050155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).