2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone

C6H6ClNO2 — CID 75356442

IUPAC2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone
SMILESCc1oncc1C(=O)CCl
InChIInChI=1S/C6H6ClNO2/c1-4-5(3-8-10-4)6(9)2-7/h3H,2H2,1H3
InChIKeyRGCCKQTUDIBYLG-UHFFFAOYSA-N
MW159.57 g/mol
LogP1.40
Rot. Bonds2

About 2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone

2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone (PubChem CID 75356442) has the molecular formula C6H6ClNO2 and a molecular weight of 159.57 g/mol. Its IUPAC name is 2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone
PubChem CID75356442
Molecular FormulaC6H6ClNO2
Molecular Weight159.57 g/mol
Exact Mass159.01
IUPAC Name2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone
SMILESCc1oncc1C(=O)CCl
InChIInChI=1S/C6H6ClNO2/c1-4-5(3-8-10-4)6(9)2-7/h3H,2H2,1H3
InChIKeyRGCCKQTUDIBYLG-UHFFFAOYSA-N
XLogP1.40
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.57
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone (CID 75356442) is 2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone is Cc1oncc1C(=O)CCl.
What is the InChIKey of 2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone?
The InChIKey is RGCCKQTUDIBYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2/c1-4-5(3-8-10-4)6(9)2-7/h3H,2H2,1H3.
What are the key properties of 2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone?
2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone has a molecular weight of 159.57 g/mol, XLogP of 1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(5-methyl-1,2-oxazol-4-yl)ethanone is sourced from PubChem (CID 75356442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).