2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole

C9H14ClN3O — CID 106957694

IUPAC2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole
SMILESCC1(C)CCCN1c1nnc(CCl)o1
InChIInChI=1S/C9H14ClN3O/c1-9(2)4-3-5-13(9)8-12-11-7(6-10)14-8/h3-6H2,1-2H3
InChIKeyTXJDXSGMPVNPBN-UHFFFAOYSA-N
MW215.68 g/mol
LogP2.19
Rot. Bonds2

About 2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole

2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole (PubChem CID 106957694) has the molecular formula C9H14ClN3O and a molecular weight of 215.68 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole
PubChem CID106957694
Molecular FormulaC9H14ClN3O
Molecular Weight215.68 g/mol
Exact Mass215.08
IUPAC Name2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole
SMILESCC1(C)CCCN1c1nnc(CCl)o1
InChIInChI=1S/C9H14ClN3O/c1-9(2)4-3-5-13(9)8-12-11-7(6-10)14-8/h3-6H2,1-2H3
InChIKeyTXJDXSGMPVNPBN-UHFFFAOYSA-N
XLogP2.19
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 52.19
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-(Chloromethyl)-5-(pyrrolidin-1-yl)-1,3,4-oxadiazole
CID 121602624
2-(Chloromethyl)-5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106956285
2-(1-Chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole
CID 106956288
2-(Chloromethyl)-5-(2-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106956308
2-(Chloromethyl)-5-(3-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106956336
2-(1-Chloroethyl)-5-(3-methylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106956337
5-(chloromethyl)-N-cyclohexyl-N-ethyl-1,3,4-oxadiazol-2-amine
CID 106956416
2-(Chloromethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106956479
2-(1-Chloroethyl)-5-(3,5-dimethylpiperidin-1-yl)-1,3,4-oxadiazole
CID 106956480
5-(chloromethyl)-N-cyclopentyl-N-methyl-1,3,4-oxadiazol-2-amine
CID 106956579
5-(1-chloroethyl)-N-cyclopentyl-N-methyl-1,3,4-oxadiazol-2-amine
CID 106956580
5-(chloromethyl)-N-ethyl-N-propyl-1,3,4-oxadiazol-2-amine
CID 106956585

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole (CID 106957694) is 2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole is CC1(C)CCCN1c1nnc(CCl)o1.
What is the InChIKey of 2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole?
The InChIKey is TXJDXSGMPVNPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3O/c1-9(2)4-3-5-13(9)8-12-11-7(6-10)14-8/h3-6H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole has a molecular weight of 215.68 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2,2-dimethylpyrrolidin-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 106957694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).