2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole

C8H13ClN2O — CID 16768352

IUPAC2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole
SMILESCC(C)Cc1nnc(C(C)Cl)o1
InChIInChI=1S/C8H13ClN2O/c1-5(2)4-7-10-11-8(12-7)6(3)9/h5-6H,4H2,1-3H3
InChIKeyJSODMRYPYWHQTC-UHFFFAOYSA-N
MW188.66 g/mol
LogP2.57
Rot. Bonds3

About 2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole

2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole (PubChem CID 16768352) has the molecular formula C8H13ClN2O and a molecular weight of 188.66 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole
PubChem CID16768352
Molecular FormulaC8H13ClN2O
Molecular Weight188.66 g/mol
Exact Mass188.07
IUPAC Name2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole
SMILESCC(C)Cc1nnc(C(C)Cl)o1
InChIInChI=1S/C8H13ClN2O/c1-5(2)4-7-10-11-8(12-7)6(3)9/h5-6H,4H2,1-3H3
InChIKeyJSODMRYPYWHQTC-UHFFFAOYSA-N
XLogP2.57
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.66
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole (CID 16768352) is 2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole is CC(C)Cc1nnc(C(C)Cl)o1.
What is the InChIKey of 2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole?
The InChIKey is JSODMRYPYWHQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O/c1-5(2)4-7-10-11-8(12-7)6(3)9/h5-6H,4H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole?
2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole has a molecular weight of 188.66 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 16768352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).