2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole

C16H17ClN2O — CID 61364920

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole
SMILESClC(c1ccccc1)c1nnc(C2CC3CCC2C3)o1
InChIInChI=1S/C16H17ClN2O/c17-14(11-4-2-1-3-5-11)16-19-18-15(20-16)13-9-10-6-7-12(13)8-10/h1-5,10,12-14H,6-9H2
InChIKeyIUVAVXDFHMNLQH-UHFFFAOYSA-N
MW288.78 g/mol
LogP4.30
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole

2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole (PubChem CID 61364920) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole
PubChem CID61364920
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole
SMILESClC(c1ccccc1)c1nnc(C2CC3CCC2C3)o1
InChIInChI=1S/C16H17ClN2O/c17-14(11-4-2-1-3-5-11)16-19-18-15(20-16)13-9-10-6-7-12(13)8-10/h1-5,10,12-14H,6-9H2
InChIKeyIUVAVXDFHMNLQH-UHFFFAOYSA-N
XLogP4.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 54.30
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 2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole (CID 61364920) is 2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole is ClC(c1ccccc1)c1nnc(C2CC3CCC2C3)o1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is IUVAVXDFHMNLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c17-14(11-4-2-1-3-5-11)16-19-18-15(20-16)13-9-10-6-7-12(13)8-10/h1-5,10,12-14H,6-9H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole?
2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 288.78 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-5-[chloro(phenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 61364920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).