3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole

C10H17ClN2O — CID 103095683

IUPAC3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(C(C)(C)CC)n1
InChIInChI=1S/C10H17ClN2O/c1-5-7(11)8-12-9(14-13-8)10(3,4)6-2/h7H,5-6H2,1-4H3
InChIKeyWMUIDTMBPYGNQC-UHFFFAOYSA-N
MW216.71 g/mol
LogP3.45
Rot. Bonds4

About 3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole

3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole (PubChem CID 103095683) has the molecular formula C10H17ClN2O and a molecular weight of 216.71 g/mol. Its IUPAC name is 3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole
PubChem CID103095683
Molecular FormulaC10H17ClN2O
Molecular Weight216.71 g/mol
Exact Mass216.10
IUPAC Name3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(C(C)(C)CC)n1
InChIInChI=1S/C10H17ClN2O/c1-5-7(11)8-12-9(14-13-8)10(3,4)6-2/h7H,5-6H2,1-4H3
InChIKeyWMUIDTMBPYGNQC-UHFFFAOYSA-N
XLogP3.45
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.71
LogP ≤ 53.45
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-amino-2-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]ethanol
CID 104633421
N',N'-dimethyl-1-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635365
[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 62677703
1-[5-(2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62679022
3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole
CID 103095587
3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole
CID 103095693
3-(1-chloropropyl)-5-(1-cyclopropylethyl)-1,2,4-oxadiazole
CID 103095417
3-(1-chloropropyl)-5-(1-phenylpropyl)-1,2,4-oxadiazole
CID 103095669
3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 103095546
3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole
CID 106827745
3-(1-chloropropyl)-5-(4-methylcyclohexyl)-1,2,4-oxadiazole
CID 103095705
3-(1-chloropropyl)-5-(3-methyl-1,2-oxazol-5-yl)-1,2,4-oxadiazole
CID 103095483

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole (CID 103095683) is 3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole is CCC(Cl)c1noc(C(C)(C)CC)n1.
What is the InChIKey of 3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole?
The InChIKey is WMUIDTMBPYGNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O/c1-5-7(11)8-12-9(14-13-8)10(3,4)6-2/h7H,5-6H2,1-4H3.
What are the key properties of 3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole?
3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole has a molecular weight of 216.71 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropropyl)-5-(2-methylbutan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103095683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).