3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole

C11H17ClN2O — CID 107002023

IUPAC3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(C2CC2(C)C)n1
InChIInChI=1S/C11H17ClN2O/c1-4-5-8(12)9-13-10(15-14-9)7-6-11(7,2)3/h7-8H,4-6H2,1-3H3
InChIKeyMQWZJPRJLYVAKM-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.66
Rot. Bonds4

About 3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole

3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole (PubChem CID 107002023) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole
PubChem CID107002023
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(C2CC2(C)C)n1
InChIInChI=1S/C11H17ClN2O/c1-4-5-8(12)9-13-10(15-14-9)7-6-11(7,2)3/h7-8H,4-6H2,1-3H3
InChIKeyMQWZJPRJLYVAKM-UHFFFAOYSA-N
XLogP3.66
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.66
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

3-(1-chloroethyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole
CID 107002021
3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole
CID 103095789
cyclopropyl-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 107002954
1-[5-(2,2-dimethylcyclopentyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 107179971
3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole
CID 103096020
3-(1-chloropropyl)-5-(4-methylcyclohexyl)-1,2,4-oxadiazole
CID 103095705
3-(1-chlorobutyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
CID 103095840
5-[(1S)-2,2-dimethylcyclopropyl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 130666816
3-(1-chloropropyl)-5-(2-methyloxolan-3-yl)-1,2,4-oxadiazole
CID 103095548
3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole
CID 103096074
3-[5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 104880039
5-(2,2-dimethylcyclopropyl)-3-prop-2-enyl-1,2,4-oxadiazole
CID 131132193

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole (CID 107002023) is 3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(C2CC2(C)C)n1.
What is the InChIKey of 3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole?
The InChIKey is MQWZJPRJLYVAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-4-5-8(12)9-13-10(15-14-9)7-6-11(7,2)3/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole?
3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole has a molecular weight of 228.72 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 107002023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).