2-chloro-1-[5-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone

C9H12ClNO2 — CID 118134449

IUPAC2-chloro-1-[5-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone
SMILESCC(C)Cc1ocnc1C(=O)CCl
InChIInChI=1S/C9H12ClNO2/c1-6(2)3-8-9(7(12)4-10)11-5-13-8/h5-6H,3-4H2,1-2H3
InChIKeyKGXDVGOBBTVPAS-UHFFFAOYSA-N
MW201.65 g/mol
LogP2.29
Rot. Bonds4

About 2-chloro-1-[5-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone

2-chloro-1-[5-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone (PubChem CID 118134449) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 2-chloro-1-[5-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[5-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone
PubChem CID118134449
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name2-chloro-1-[5-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone
SMILESCC(C)Cc1ocnc1C(=O)CCl
InChIInChI=1S/C9H12ClNO2/c1-6(2)3-8-9(7(12)4-10)11-5-13-8/h5-6H,3-4H2,1-2H3
InChIKeyKGXDVGOBBTVPAS-UHFFFAOYSA-N
XLogP2.29
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 52.29
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-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone?
The IUPAC name of 2-chloro-1-[5-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone (CID 118134449) is 2-chloro-1-[5-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[5-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone?
The canonical SMILES for 2-chloro-1-[5-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone is CC(C)Cc1ocnc1C(=O)CCl.
What is the InChIKey of 2-chloro-1-[5-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone?
The InChIKey is KGXDVGOBBTVPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2/c1-6(2)3-8-9(7(12)4-10)11-5-13-8/h5-6H,3-4H2,1-2H3.
What are the key properties of 2-chloro-1-[5-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone?
2-chloro-1-[5-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone has a molecular weight of 201.65 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[5-(2-methylpropyl)-1,3-oxazol-4-yl]ethanone is sourced from PubChem (CID 118134449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).