5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride

C5H4ClNO2 — CID 11084045

IUPAC5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride
SMILES[13CH3][13c]1onc[13c]1[13C](=O)Cl
InChIInChI=1S/C5H4ClNO2/c1-3-4(5(6)8)2-7-9-3/h2H,1H3/i1+1,3+1,4+1,5+1
InChIKeyZKAQPVQEYCFRTK-NDYLVSJFSA-N
MW149.51 g/mol
LogP1.36
Rot. Bonds1

About 5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride

5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride (PubChem CID 11084045) has the molecular formula C5H4ClNO2 and a molecular weight of 149.51 g/mol. Its IUPAC name is 5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride
PubChem CID11084045
Molecular FormulaC5H4ClNO2
Molecular Weight149.51 g/mol
Exact Mass149.01
IUPAC Name5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride
SMILES[13CH3][13c]1onc[13c]1[13C](=O)Cl
InChIInChI=1S/C5H4ClNO2/c1-3-4(5(6)8)2-7-9-3/h2H,1H3/i1+1,3+1,4+1,5+1
InChIKeyZKAQPVQEYCFRTK-NDYLVSJFSA-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 ≤ 500149.51
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 5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride (CID 11084045) is 5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride is [13CH3][13c]1onc[13c]1[13C](=O)Cl.
What is the InChIKey of 5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride?
The InChIKey is ZKAQPVQEYCFRTK-NDYLVSJFSA-N. The full InChI is InChI=1S/C5H4ClNO2/c1-3-4(5(6)8)2-7-9-3/h2H,1H3/i1+1,3+1,4+1,5+1.
What are the key properties of 5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride?
5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride has a molecular weight of 149.51 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 5-(113C)methyl-(4,5-13C2)1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 11084045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).