3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole

C11H19ClN2O2 — CID 103096074

IUPAC3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(CC(C)COC)n1
InChIInChI=1S/C11H19ClN2O2/c1-4-5-9(12)11-13-10(16-14-11)6-8(2)7-15-3/h8-9H,4-7H2,1-3H3
InChIKeyRFUKNMVTXPUQBN-UHFFFAOYSA-N
MW246.74 g/mol
LogP2.97
Rot. Bonds7

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

3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole (PubChem CID 103096074) has the molecular formula C11H19ClN2O2 and a molecular weight of 246.74 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole
PubChem CID103096074
Molecular FormulaC11H19ClN2O2
Molecular Weight246.74 g/mol
Exact Mass246.11
IUPAC Name3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(CC(C)COC)n1
InChIInChI=1S/C11H19ClN2O2/c1-4-5-9(12)11-13-10(16-14-11)6-8(2)7-15-3/h8-9H,4-7H2,1-3H3
InChIKeyRFUKNMVTXPUQBN-UHFFFAOYSA-N
XLogP2.97
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole (CID 103096074) is 3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(CC(C)COC)n1.
What is the InChIKey of 3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole?
The InChIKey is RFUKNMVTXPUQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O2/c1-4-5-9(12)11-13-10(16-14-11)6-8(2)7-15-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole?
3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole has a molecular weight of 246.74 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorobutyl)-5-(3-methoxy-2-methylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103096074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).