5-tert-butyl-1,2-oxazole-4-carbonyl chloride

C8H10ClNO2 — CID 45081602

IUPAC5-tert-butyl-1,2-oxazole-4-carbonyl chloride
SMILESCC(C)(C)c1oncc1C(=O)Cl
InChIInChI=1S/C8H10ClNO2/c1-8(2,3)6-5(7(9)11)4-10-12-6/h4H,1-3H3
InChIKeyRXLCZHLDCUQQNU-UHFFFAOYSA-N
MW187.63 g/mol
LogP2.35
Rot. Bonds1

About 5-tert-butyl-1,2-oxazole-4-carbonyl chloride

5-tert-butyl-1,2-oxazole-4-carbonyl chloride (PubChem CID 45081602) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is 5-tert-butyl-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-tert-butyl-1,2-oxazole-4-carbonyl chloride
PubChem CID45081602
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Name5-tert-butyl-1,2-oxazole-4-carbonyl chloride
SMILESCC(C)(C)c1oncc1C(=O)Cl
InChIInChI=1S/C8H10ClNO2/c1-8(2,3)6-5(7(9)11)4-10-12-6/h4H,1-3H3
InChIKeyRXLCZHLDCUQQNU-UHFFFAOYSA-N
XLogP2.35
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 52.35
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 5-tert-butyl-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 5-tert-butyl-1,2-oxazole-4-carbonyl chloride (CID 45081602) is 5-tert-butyl-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 5-tert-butyl-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 5-tert-butyl-1,2-oxazole-4-carbonyl chloride is CC(C)(C)c1oncc1C(=O)Cl.
What is the InChIKey of 5-tert-butyl-1,2-oxazole-4-carbonyl chloride?
The InChIKey is RXLCZHLDCUQQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-8(2,3)6-5(7(9)11)4-10-12-6/h4H,1-3H3.
What are the key properties of 5-tert-butyl-1,2-oxazole-4-carbonyl chloride?
5-tert-butyl-1,2-oxazole-4-carbonyl chloride has a molecular weight of 187.63 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 45081602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).