1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate

C8H11ClN2O3 — CID 14601089

IUPAC1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate
SMILESCc1noc(C(C)OC(=O)C(C)Cl)n1
InChIInChI=1S/C8H11ClN2O3/c1-4(9)8(12)13-5(2)7-10-6(3)11-14-7/h4-5H,1-3H3
InChIKeyWMJRJALRZYTRCU-UHFFFAOYSA-N
MW218.64 g/mol
LogP1.61
Rot. Bonds3

About 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate

1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate (PubChem CID 14601089) has the molecular formula C8H11ClN2O3 and a molecular weight of 218.64 g/mol. Its IUPAC name is 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate.

Molecular Properties

Compound Name1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate
PubChem CID14601089
Molecular FormulaC8H11ClN2O3
Molecular Weight218.64 g/mol
Exact Mass218.05
IUPAC Name1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate
SMILESCc1noc(C(C)OC(=O)C(C)Cl)n1
InChIInChI=1S/C8H11ClN2O3/c1-4(9)8(12)13-5(2)7-10-6(3)11-14-7/h4-5H,1-3H3
InChIKeyWMJRJALRZYTRCU-UHFFFAOYSA-N
XLogP1.61
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate?
The IUPAC name of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate (CID 14601089) is 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate.
What is the SMILES notation for 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate?
The canonical SMILES for 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate is Cc1noc(C(C)OC(=O)C(C)Cl)n1.
What is the InChIKey of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate?
The InChIKey is WMJRJALRZYTRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O3/c1-4(9)8(12)13-5(2)7-10-6(3)11-14-7/h4-5H,1-3H3.
What are the key properties of 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate?
1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate has a molecular weight of 218.64 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl 2-chloropropanoate is sourced from PubChem (CID 14601089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).