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

C12H19ClN2O2 — CID 116740039

IUPAC5-(2-chloroethyl)-3-(1-methoxycycloheptyl)-1,2,4-oxadiazole
SMILESCOC1(c2noc(CCCl)n2)CCCCCC1
InChIInChI=1S/C12H19ClN2O2/c1-16-12(7-4-2-3-5-8-12)11-14-10(6-9-13)17-15-11/h2-9H2,1H3
InChIKeyYQLDRGNZNAGPQT-UHFFFAOYSA-N
MW258.75 g/mol
LogP3.05
Rot. Bonds4

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

5-(2-chloroethyl)-3-(1-methoxycycloheptyl)-1,2,4-oxadiazole (PubChem CID 116740039) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-(1-methoxycycloheptyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-(1-methoxycycloheptyl)-1,2,4-oxadiazole
PubChem CID116740039
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name5-(2-chloroethyl)-3-(1-methoxycycloheptyl)-1,2,4-oxadiazole
SMILESCOC1(c2noc(CCCl)n2)CCCCCC1
InChIInChI=1S/C12H19ClN2O2/c1-16-12(7-4-2-3-5-8-12)11-14-10(6-9-13)17-15-11/h2-9H2,1H3
InChIKeyYQLDRGNZNAGPQT-UHFFFAOYSA-N
XLogP3.05
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 53.05
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

3-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 116781766
4-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 116743201
6-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 116743145
3-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 104609587
5-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104609736
1-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-N-methylmethanamine
CID 104609708
1-[3-(1-methoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 116780703
1-[[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylcyclohexan-1-amine
CID 104609689
1-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-amine
CID 116743143
5-[3-(1-methoxycyclobutyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 116701311
1-[3-(1-methoxycycloheptyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 116781414
4-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-N-propylbutan-2-amine
CID 104612022

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-(1-methoxycycloheptyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chloroethyl)-3-(1-methoxycycloheptyl)-1,2,4-oxadiazole (CID 116740039) is 5-(2-chloroethyl)-3-(1-methoxycycloheptyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chloroethyl)-3-(1-methoxycycloheptyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chloroethyl)-3-(1-methoxycycloheptyl)-1,2,4-oxadiazole is COC1(c2noc(CCCl)n2)CCCCCC1.
What is the InChIKey of 5-(2-chloroethyl)-3-(1-methoxycycloheptyl)-1,2,4-oxadiazole?
The InChIKey is YQLDRGNZNAGPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-16-12(7-4-2-3-5-8-12)11-14-10(6-9-13)17-15-11/h2-9H2,1H3.
What are the key properties of 5-(2-chloroethyl)-3-(1-methoxycycloheptyl)-1,2,4-oxadiazole?
5-(2-chloroethyl)-3-(1-methoxycycloheptyl)-1,2,4-oxadiazole has a molecular weight of 258.75 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-(1-methoxycycloheptyl)-1,2,4-oxadiazole is sourced from PubChem (CID 116740039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).