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

C6H6ClNO2 — CID 2736265

IUPAC3,5-dimethyl-1,2-oxazole-4-carbonyl chloride
SMILESCc1noc(C)c1C(=O)Cl
InChIInChI=1S/C6H6ClNO2/c1-3-5(6(7)9)4(2)10-8-3/h1-2H3
InChIKeyMPYGFFPGJMGVSW-UHFFFAOYSA-N
MW159.57 g/mol
LogP1.67
Rot. Bonds1

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

3,5-dimethyl-1,2-oxazole-4-carbonyl chloride (PubChem CID 2736265) has the molecular formula C6H6ClNO2 and a molecular weight of 159.57 g/mol. Its IUPAC name is 3,5-dimethyl-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-1,2-oxazole-4-carbonyl chloride
PubChem CID2736265
Molecular FormulaC6H6ClNO2
Molecular Weight159.57 g/mol
Exact Mass159.01
IUPAC Name3,5-dimethyl-1,2-oxazole-4-carbonyl chloride
SMILESCc1noc(C)c1C(=O)Cl
InChIInChI=1S/C6H6ClNO2/c1-3-5(6(7)9)4(2)10-8-3/h1-2H3
InChIKeyMPYGFFPGJMGVSW-UHFFFAOYSA-N
XLogP1.67
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.57
LogP ≤ 51.67
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 3,5-dimethyl-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 3,5-dimethyl-1,2-oxazole-4-carbonyl chloride (CID 2736265) is 3,5-dimethyl-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 3,5-dimethyl-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 3,5-dimethyl-1,2-oxazole-4-carbonyl chloride is Cc1noc(C)c1C(=O)Cl.
What is the InChIKey of 3,5-dimethyl-1,2-oxazole-4-carbonyl chloride?
The InChIKey is MPYGFFPGJMGVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO2/c1-3-5(6(7)9)4(2)10-8-3/h1-2H3.
What are the key properties of 3,5-dimethyl-1,2-oxazole-4-carbonyl chloride?
3,5-dimethyl-1,2-oxazole-4-carbonyl chloride has a molecular weight of 159.57 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 2736265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).