3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride

C8H10ClNO2 — CID 50742546

IUPAC3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride
SMILESCc1noc(C)c1CCC(=O)Cl
InChIInChI=1S/C8H10ClNO2/c1-5-7(3-4-8(9)11)6(2)12-10-5/h3-4H2,1-2H3
InChIKeyRNDWGRIZQAVFKZ-UHFFFAOYSA-N
MW187.63 g/mol
LogP1.99
Rot. Bonds3

About 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride

3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride (PubChem CID 50742546) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride
PubChem CID50742546
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Name3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride
SMILESCc1noc(C)c1CCC(=O)Cl
InChIInChI=1S/C8H10ClNO2/c1-5-7(3-4-8(9)11)6(2)12-10-5/h3-4H2,1-2H3
InChIKeyRNDWGRIZQAVFKZ-UHFFFAOYSA-N
XLogP1.99
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 51.99
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-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride?
The IUPAC name of 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride (CID 50742546) is 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride.
What is the SMILES notation for 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride?
The canonical SMILES for 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride is Cc1noc(C)c1CCC(=O)Cl.
What is the InChIKey of 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride?
The InChIKey is RNDWGRIZQAVFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-5-7(3-4-8(9)11)6(2)12-10-5/h3-4H2,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride?
3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride has a molecular weight of 187.63 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl chloride is sourced from PubChem (CID 50742546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).