3-methyl-1,2-oxazole-5-carbonyl chloride

C5H4ClNO2 — CID 12905099

IUPAC3-methyl-1,2-oxazole-5-carbonyl chloride
SMILESCc1cc(C(=O)Cl)on1
InChIInChI=1S/C5H4ClNO2/c1-3-2-4(5(6)8)9-7-3/h2H,1H3
InChIKeyVUBCNGCMOPTDED-UHFFFAOYSA-N
MW145.54 g/mol
LogP1.36
Rot. Bonds1

About 3-methyl-1,2-oxazole-5-carbonyl chloride

3-methyl-1,2-oxazole-5-carbonyl chloride (PubChem CID 12905099) has the molecular formula C5H4ClNO2 and a molecular weight of 145.54 g/mol. Its IUPAC name is 3-methyl-1,2-oxazole-5-carbonyl chloride.

Molecular Properties

Compound Name3-methyl-1,2-oxazole-5-carbonyl chloride
PubChem CID12905099
Molecular FormulaC5H4ClNO2
Molecular Weight145.54 g/mol
Exact Mass144.99
IUPAC Name3-methyl-1,2-oxazole-5-carbonyl chloride
SMILESCc1cc(C(=O)Cl)on1
InChIInChI=1S/C5H4ClNO2/c1-3-2-4(5(6)8)9-7-3/h2H,1H3
InChIKeyVUBCNGCMOPTDED-UHFFFAOYSA-N
XLogP1.36
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.54
LogP ≤ 51.36
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-methyl-1,2-oxazole-5-carbonyl chloride?
The IUPAC name of 3-methyl-1,2-oxazole-5-carbonyl chloride (CID 12905099) is 3-methyl-1,2-oxazole-5-carbonyl chloride.
What is the SMILES notation for 3-methyl-1,2-oxazole-5-carbonyl chloride?
The canonical SMILES for 3-methyl-1,2-oxazole-5-carbonyl chloride is Cc1cc(C(=O)Cl)on1.
What is the InChIKey of 3-methyl-1,2-oxazole-5-carbonyl chloride?
The InChIKey is VUBCNGCMOPTDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2/c1-3-2-4(5(6)8)9-7-3/h2H,1H3.
What are the key properties of 3-methyl-1,2-oxazole-5-carbonyl chloride?
3-methyl-1,2-oxazole-5-carbonyl chloride has a molecular weight of 145.54 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,2-oxazole-5-carbonyl chloride is sourced from PubChem (CID 12905099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).