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

C9H13ClN2O2 — CID 102661013

IUPAC3-(1-chloroethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole
SMILESCC(Cl)c1noc(C2CCOCC2)n1
InChIInChI=1S/C9H13ClN2O2/c1-6(10)8-11-9(14-12-8)7-2-4-13-5-3-7/h6-7H,2-5H2,1H3
InChIKeyCDLXABPXIBLFKU-UHFFFAOYSA-N
MW216.67 g/mol
LogP2.26
Rot. Bonds2

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

3-(1-chloroethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole (PubChem CID 102661013) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloroethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole
PubChem CID102661013
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name3-(1-chloroethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole
SMILESCC(Cl)c1noc(C2CCOCC2)n1
InChIInChI=1S/C9H13ClN2O2/c1-6(10)8-11-9(14-12-8)7-2-4-13-5-3-7/h6-7H,2-5H2,1H3
InChIKeyCDLXABPXIBLFKU-UHFFFAOYSA-N
XLogP2.26
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096126
2,2-dimethyl-1-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62905005
3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole
CID 107002021
N-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine
CID 63347914
3-(1-chloropropyl)-5-(4-methylcyclohexyl)-1,2,4-oxadiazole
CID 103095705
3-(1-chloroethyl)-5-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazole
CID 102660966
3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole
CID 103095789
4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-N-methylcyclohexan-1-amine
CID 63719470
1-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62905897
2-methyl-1-[5-(oxan-3-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 63014392
1-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103096109
1-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115077121

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloroethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole (CID 102661013) is 3-(1-chloroethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloroethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloroethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole is CC(Cl)c1noc(C2CCOCC2)n1.
What is the InChIKey of 3-(1-chloroethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole?
The InChIKey is CDLXABPXIBLFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-6(10)8-11-9(14-12-8)7-2-4-13-5-3-7/h6-7H,2-5H2,1H3.
What are the key properties of 3-(1-chloroethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole?
3-(1-chloroethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole has a molecular weight of 216.67 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 102661013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).