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

C13H21ClN2O — CID 103095789

IUPAC3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(C2CCCCCC2)n1
InChIInChI=1S/C13H21ClN2O/c1-2-7-11(14)12-15-13(17-16-12)10-8-5-3-4-6-9-10/h10-11H,2-9H2,1H3
InChIKeyAGVPHGBZWUQPDN-UHFFFAOYSA-N
MW256.78 g/mol
LogP4.59
Rot. Bonds4

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

3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole (PubChem CID 103095789) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole
PubChem CID103095789
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(C2CCCCCC2)n1
InChIInChI=1S/C13H21ClN2O/c1-2-7-11(14)12-15-13(17-16-12)10-8-5-3-4-6-9-10/h10-11H,2-9H2,1H3
InChIKeyAGVPHGBZWUQPDN-UHFFFAOYSA-N
XLogP4.59
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 54.59
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

1-(5-cyclooctyl-1,2,4-oxadiazol-3-yl)butan-1-ol
CID 104704309
3-(1-chloropropyl)-5-(4-methylcyclohexyl)-1,2,4-oxadiazole
CID 103095705
3-(1-chlorobutyl)-5-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazole
CID 107002023
1-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 61326658
1-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-2,2-dimethylpropan-1-amine
CID 61323612
(5-cycloheptyl-1,2,4-oxadiazol-3-yl)-cyclopropylmethanamine
CID 62589285
3-(1-chloroethyl)-5-(oxan-4-yl)-1,2,4-oxadiazole
CID 102661013
[4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 104963886
1-[5-(4-butylcyclohexyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 61326434
3-(5-cyclooctyl-1,2,4-oxadiazol-3-yl)pentan-3-amine
CID 65021193
CID 162193867
CID 162193867
N-[(5-cyclohexyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 62342162

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole (CID 103095789) is 3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole is CCCC(Cl)c1noc(C2CCCCCC2)n1.
What is the InChIKey of 3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole?
The InChIKey is AGVPHGBZWUQPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-2-7-11(14)12-15-13(17-16-12)10-8-5-3-4-6-9-10/h10-11H,2-9H2,1H3.
What are the key properties of 3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole?
3-(1-chlorobutyl)-5-cycloheptyl-1,2,4-oxadiazole has a molecular weight of 256.78 g/mol, XLogP of 4.59, 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-cycloheptyl-1,2,4-oxadiazole is sourced from PubChem (CID 103095789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).