2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole

C8H13ClN2O — CID 43164909

IUPAC2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole
SMILESCC(C)CCc1nnc(CCl)o1
InChIInChI=1S/C8H13ClN2O/c1-6(2)3-4-7-10-11-8(5-9)12-7/h6H,3-5H2,1-2H3
InChIKeyIKCPOPYGSKVQEM-UHFFFAOYSA-N
MW188.66 g/mol
LogP2.40
Rot. Bonds4

About 2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole

2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole (PubChem CID 43164909) has the molecular formula C8H13ClN2O and a molecular weight of 188.66 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole
PubChem CID43164909
Molecular FormulaC8H13ClN2O
Molecular Weight188.66 g/mol
Exact Mass188.07
IUPAC Name2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole
SMILESCC(C)CCc1nnc(CCl)o1
InChIInChI=1S/C8H13ClN2O/c1-6(2)3-4-7-10-11-8(5-9)12-7/h6H,3-5H2,1-2H3
InChIKeyIKCPOPYGSKVQEM-UHFFFAOYSA-N
XLogP2.40
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.66
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole (CID 43164909) is 2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole is CC(C)CCc1nnc(CCl)o1.
What is the InChIKey of 2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole?
The InChIKey is IKCPOPYGSKVQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2O/c1-6(2)3-4-7-10-11-8(5-9)12-7/h6H,3-5H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole has a molecular weight of 188.66 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(3-methylbutyl)-1,3,4-oxadiazole is sourced from PubChem (CID 43164909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).