2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole

C10H14ClN3O — CID 164645456

IUPAC2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole
SMILESClCCc1nnc(N2CCC3CC3C2)o1
InChIInChI=1S/C10H14ClN3O/c11-3-1-9-12-13-10(15-9)14-4-2-7-5-8(7)6-14/h7-8H,1-6H2
InChIKeyPFCCSSSSRSVSNG-UHFFFAOYSA-N
MW227.69 g/mol
LogP1.70
Rot. Bonds3

About 2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole

2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole (PubChem CID 164645456) has the molecular formula C10H14ClN3O and a molecular weight of 227.69 g/mol. Its IUPAC name is 2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole
PubChem CID164645456
Molecular FormulaC10H14ClN3O
Molecular Weight227.69 g/mol
Exact Mass227.08
IUPAC Name2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole
SMILESClCCc1nnc(N2CCC3CC3C2)o1
InChIInChI=1S/C10H14ClN3O/c11-3-1-9-12-13-10(15-9)14-4-2-7-5-8(7)6-14/h7-8H,1-6H2
InChIKeyPFCCSSSSRSVSNG-UHFFFAOYSA-N
XLogP1.70
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.70
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

2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole
CID 106958049
2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole
CID 106958438
[1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]methanol
CID 106956508
1-[1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]ethanol
CID 106959217
2-(2-chloroethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957615
2-(2-chloroethyl)-5-(4-methylpiperazin-1-yl)-1,3,4-oxadiazole
CID 106956316
2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957832
2-(2-chloroethyl)-5-(2-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106956310
2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957628
2-(2-chloroethyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-oxadiazole
CID 106959086
2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 106957559
2-(2-chloroethyl)-5-(2,3-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106958626

Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole (CID 164645456) is 2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole is ClCCc1nnc(N2CCC3CC3C2)o1.
What is the InChIKey of 2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole?
The InChIKey is PFCCSSSSRSVSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O/c11-3-1-9-12-13-10(15-9)14-4-2-7-5-8(7)6-14/h7-8H,1-6H2.
What are the key properties of 2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole?
2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole has a molecular weight of 227.69 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 164645456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).