2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole

C12H19ClN4O — CID 106958049

IUPAC2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole
SMILESCN1C2CCC1CN(c1nnc(CCCl)o1)CC2
InChIInChI=1S/C12H19ClN4O/c1-16-9-2-3-10(16)8-17(7-5-9)12-15-14-11(18-12)4-6-13/h9-10H,2-8H2,1H3
InChIKeyPAWTXYJEYSWVOR-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.52
Rot. Bonds3

About 2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole

2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole (PubChem CID 106958049) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole
PubChem CID106958049
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole
SMILESCN1C2CCC1CN(c1nnc(CCCl)o1)CC2
InChIInChI=1S/C12H19ClN4O/c1-16-9-2-3-10(16)8-17(7-5-9)12-15-14-11(18-12)4-6-13/h9-10H,2-8H2,1H3
InChIKeyPAWTXYJEYSWVOR-UHFFFAOYSA-N
XLogP1.52
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-azabicyclo[4.1.0]heptan-3-yl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 164645456
2-(2-chloroethyl)-5-(3-propylpyrrolidin-1-yl)-1,3,4-oxadiazole
CID 106958438
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
[1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperidin-4-yl]methanol
CID 106956508
2-(2-chloroethyl)-5-(2,6-dimethylthiomorpholin-4-yl)-1,3,4-oxadiazole
CID 106957832
2-(2-chloroethyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957628
2-(2-chloroethyl)-5-(2-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106956310
2-[4-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-N,N-dimethylethanamine
CID 106957559
1-[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]-3-methylpiperidin-3-ol
CID 106958664
2-(chloromethyl)-5-(4,4-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106957613
2-(2-chloroethyl)-5-[4-(4-fluorophenyl)piperazin-1-yl]-1,3,4-oxadiazole
CID 106959086

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole (CID 106958049) is 2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole is CN1C2CCC1CN(c1nnc(CCCl)o1)CC2.
What is the InChIKey of 2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole?
The InChIKey is PAWTXYJEYSWVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN4O/c1-16-9-2-3-10(16)8-17(7-5-9)12-15-14-11(18-12)4-6-13/h9-10H,2-8H2,1H3.
What are the key properties of 2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole?
2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole has a molecular weight of 270.76 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106958049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).