2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane

C8H12ClNO2 — CID 144872125

IUPAC2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane
SMILESCC.Cc1nc(C)c(C(=O)Cl)o1
InChIInChI=1S/C6H6ClNO2.C2H6/c1-3-5(6(7)9)10-4(2)8-3;1-2/h1-2H3;1-2H3
InChIKeyPWGVKZBWBPAYKS-UHFFFAOYSA-N
MW189.64 g/mol
LogP2.70
Rot. Bonds1

About 2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane

2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane (PubChem CID 144872125) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is 2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane.

Molecular Properties

Compound Name2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane
PubChem CID144872125
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Name2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane
SMILESCC.Cc1nc(C)c(C(=O)Cl)o1
InChIInChI=1S/C6H6ClNO2.C2H6/c1-3-5(6(7)9)10-4(2)8-3;1-2/h1-2H3;1-2H3
InChIKeyPWGVKZBWBPAYKS-UHFFFAOYSA-N
XLogP2.70
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane?
The IUPAC name of 2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane (CID 144872125) is 2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane.
What is the SMILES notation for 2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane?
The canonical SMILES for 2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane is CC.Cc1nc(C)c(C(=O)Cl)o1.
What is the InChIKey of 2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane?
The InChIKey is PWGVKZBWBPAYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2.C2H6/c1-3-5(6(7)9)10-4(2)8-3;1-2/h1-2H3;1-2H3.
What are the key properties of 2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane?
2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane has a molecular weight of 189.64 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1,3-oxazole-5-carbonyl chloride;ethane is sourced from PubChem (CID 144872125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).