4-tert-butyl-1,3-oxazole-5-carbonyl chloride

C8H10ClNO2 — CID 71629078

IUPAC4-tert-butyl-1,3-oxazole-5-carbonyl chloride
SMILESCC(C)(C)c1ncoc1C(=O)Cl
InChIInChI=1S/C8H10ClNO2/c1-8(2,3)6-5(7(9)11)12-4-10-6/h4H,1-3H3
InChIKeyBKNXNBNFKWEZSM-UHFFFAOYSA-N
MW187.63 g/mol
LogP2.35
Rot. Bonds1

About 4-tert-butyl-1,3-oxazole-5-carbonyl chloride

4-tert-butyl-1,3-oxazole-5-carbonyl chloride (PubChem CID 71629078) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is 4-tert-butyl-1,3-oxazole-5-carbonyl chloride.

Molecular Properties

Compound Name4-tert-butyl-1,3-oxazole-5-carbonyl chloride
PubChem CID71629078
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Name4-tert-butyl-1,3-oxazole-5-carbonyl chloride
SMILESCC(C)(C)c1ncoc1C(=O)Cl
InChIInChI=1S/C8H10ClNO2/c1-8(2,3)6-5(7(9)11)12-4-10-6/h4H,1-3H3
InChIKeyBKNXNBNFKWEZSM-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 4-tert-butyl-1,3-oxazole-5-carbonyl chloride?
The IUPAC name of 4-tert-butyl-1,3-oxazole-5-carbonyl chloride (CID 71629078) is 4-tert-butyl-1,3-oxazole-5-carbonyl chloride.
What is the SMILES notation for 4-tert-butyl-1,3-oxazole-5-carbonyl chloride?
The canonical SMILES for 4-tert-butyl-1,3-oxazole-5-carbonyl chloride is CC(C)(C)c1ncoc1C(=O)Cl.
What is the InChIKey of 4-tert-butyl-1,3-oxazole-5-carbonyl chloride?
The InChIKey is BKNXNBNFKWEZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-8(2,3)6-5(7(9)11)12-4-10-6/h4H,1-3H3.
What are the key properties of 4-tert-butyl-1,3-oxazole-5-carbonyl chloride?
4-tert-butyl-1,3-oxazole-5-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 4-tert-butyl-1,3-oxazole-5-carbonyl chloride is sourced from PubChem (CID 71629078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).