5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole

C10H17ClN2O2 — CID 116701144

IUPAC5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole
SMILESCCOC(c1noc(C(C)Cl)n1)C(C)C
InChIInChI=1S/C10H17ClN2O2/c1-5-14-8(6(2)3)9-12-10(7(4)11)15-13-9/h6-8H,5H2,1-4H3
InChIKeyBAURISNXNPSNBG-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.10
Rot. Bonds5

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

5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole (PubChem CID 116701144) has the molecular formula C10H17ClN2O2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole
PubChem CID116701144
Molecular FormulaC10H17ClN2O2
Molecular Weight232.71 g/mol
Exact Mass232.10
IUPAC Name5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole
SMILESCCOC(c1noc(C(C)Cl)n1)C(C)C
InChIInChI=1S/C10H17ClN2O2/c1-5-14-8(6(2)3)9-12-10(7(4)11)15-13-9/h6-8H,5H2,1-4H3
InChIKeyBAURISNXNPSNBG-UHFFFAOYSA-N
XLogP3.10
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.10
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-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 116733392
[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 116703136
1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methoxybutan-1-amine
CID 116703243
1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 116732879
1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 116703119
3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1-difluoropropan-2-ol
CID 116732876
N-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]butan-2-amine
CID 116703294
N-[[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 116703299
1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 116703045
1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 116732618
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-amine
CID 116703304
N-[2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 116703049

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole (CID 116701144) is 5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole is CCOC(c1noc(C(C)Cl)n1)C(C)C.
What is the InChIKey of 5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole?
The InChIKey is BAURISNXNPSNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O2/c1-5-14-8(6(2)3)9-12-10(7(4)11)15-13-9/h6-8H,5H2,1-4H3.
What are the key properties of 5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole?
5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole has a molecular weight of 232.71 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 116701144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).