2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole

C7H11ClN2O — CID 16768064

IUPAC2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(C(C)Cl)o1
InChIInChI=1S/C7H11ClN2O/c1-4(2)6-9-10-7(11-6)5(3)8/h4-5H,1-3H3
InChIKeyWPYVOBVBNUGTOD-UHFFFAOYSA-N
MW174.63 g/mol
LogP2.49
Rot. Bonds2

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

2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole (PubChem CID 16768064) has the molecular formula C7H11ClN2O and a molecular weight of 174.63 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole
PubChem CID16768064
Molecular FormulaC7H11ClN2O
Molecular Weight174.63 g/mol
Exact Mass174.06
IUPAC Name2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC(C)c1nnc(C(C)Cl)o1
InChIInChI=1S/C7H11ClN2O/c1-4(2)6-9-10-7(11-6)5(3)8/h4-5H,1-3H3
InChIKeyWPYVOBVBNUGTOD-UHFFFAOYSA-N
XLogP2.49
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole
CID 16768352
2-(1-chloroethyl)-5-propyl-1,3,4-oxadiazole
CID 43513036
N-tert-butyl-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956306
2,5-di(propan-2-yl)-1,3,4-oxadiazole;3,5-di(propan-2-yl)-1,2-oxazole;methane
CID 158635482
2-(1-chloroethyl)-5-piperidin-1-yl-1,3,4-oxadiazole
CID 106956357
2-(1-chloroethyl)-5-(4-propan-2-ylthiadiazol-5-yl)-1,3,4-oxadiazole
CID 65204654
5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine
CID 106959040
5-(1-chloroethyl)-N-methyl-N-(3,3,3-trifluoropropyl)-1,3,4-oxadiazol-2-amine
CID 106958009
5-(1-chloroethyl)-N-(2,2,3,3-tetramethylcyclopropyl)-1,3,4-oxadiazol-2-amine
CID 106958131
2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole
CID 65448540
5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106957939
5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine
CID 106958769

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole (CID 16768064) is 2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole is CC(C)c1nnc(C(C)Cl)o1.
What is the InChIKey of 2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole?
The InChIKey is WPYVOBVBNUGTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O/c1-4(2)6-9-10-7(11-6)5(3)8/h4-5H,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole?
2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole has a molecular weight of 174.63 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-propan-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 16768064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).