5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride

C5H3Cl2NO2 — CID 19439733

IUPAC5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride
SMILESO=C(Cl)c1cnoc1CCl
InChIInChI=1S/C5H3Cl2NO2/c6-1-4-3(5(7)9)2-8-10-4/h2H,1H2
InChIKeyMECSKRLTNBOYDC-UHFFFAOYSA-N
MW179.99 g/mol
LogP1.79
Rot. Bonds2

About 5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride

5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride (PubChem CID 19439733) has the molecular formula C5H3Cl2NO2 and a molecular weight of 179.99 g/mol. Its IUPAC name is 5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride
PubChem CID19439733
Molecular FormulaC5H3Cl2NO2
Molecular Weight179.99 g/mol
Exact Mass178.95
IUPAC Name5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride
SMILESO=C(Cl)c1cnoc1CCl
InChIInChI=1S/C5H3Cl2NO2/c6-1-4-3(5(7)9)2-8-10-4/h2H,1H2
InChIKeyMECSKRLTNBOYDC-UHFFFAOYSA-N
XLogP1.79
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.99
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Chloromethyl)isoxazole-4-carboxylic acid
CID 16217814
5-Methyl-1,2-oxazole-4-carbonyl chloride
CID 2759917
5-Chloromethyl-4-methylisoxazole
CID 57419855
2-Chloro-1-(5-methyl-1,2-oxazol-4-yl)ethan-1-one
CID 75356442
5-(Trifluoromethyl)isoxazole-4-carbonyl chloride
CID 19439775
4-Methylisoxazole-5-carbonyl chloride
CID 22646745
5-(Chloromethyl)-1,2-oxazole-4-carboxamide
CID 141029892
Acetylene;5-methyl-1,2-oxazole-4-carbonyl chloride
CID 145356501
5-Methyl-1,2-oxazole-4-carbonyl chloride;thionyl dichloride
CID 158350940
5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride
CID 11084045
Isoxazole, 5-(dichloromethyl)-4-methyl-(9CI)
CID 45099317

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride (CID 19439733) is 5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride is O=C(Cl)c1cnoc1CCl.
What is the InChIKey of 5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride?
The InChIKey is MECSKRLTNBOYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl2NO2/c6-1-4-3(5(7)9)2-8-10-4/h2H,1H2.
What are the key properties of 5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride?
5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride has a molecular weight of 179.99 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 19439733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).