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

C6H9ClN2O — CID 13478509

IUPAC5-(chloromethyl)-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CCl)n1
InChIInChI=1S/C6H9ClN2O/c1-4(2)6-8-5(3-7)10-9-6/h4H,3H2,1-2H3
InChIKeyDZQYANBJKKYDKC-UHFFFAOYSA-N
MW160.60 g/mol
LogP1.93
Rot. Bonds2

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

5-(chloromethyl)-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 13478509) has the molecular formula C6H9ClN2O and a molecular weight of 160.60 g/mol. Its IUPAC name is 5-(chloromethyl)-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID13478509
Molecular FormulaC6H9ClN2O
Molecular Weight160.60 g/mol
Exact Mass160.04
IUPAC Name5-(chloromethyl)-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(CCl)n1
InChIInChI=1S/C6H9ClN2O/c1-4(2)6-8-5(3-7)10-9-6/h4H,3H2,1-2H3
InChIKeyDZQYANBJKKYDKC-UHFFFAOYSA-N
XLogP1.93
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.60
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-propan-2-yl-1,2,4-oxadiazole (CID 13478509) is 5-(chloromethyl)-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is DZQYANBJKKYDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O/c1-4(2)6-8-5(3-7)10-9-6/h4H,3H2,1-2H3.
What are the key properties of 5-(chloromethyl)-3-propan-2-yl-1,2,4-oxadiazole?
5-(chloromethyl)-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 160.60 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 13478509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).