5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole

C11H11ClN2O — CID 124583976

IUPAC5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole
SMILESC[C@H](c1ccccc1)c1noc(CCl)n1
InChIInChI=1S/C11H11ClN2O/c1-8(9-5-3-2-4-6-9)11-13-10(7-12)15-14-11/h2-6,8H,7H2,1H3/t8-/m1/s1
InChIKeyGDLCYOGFXGYRBU-MRVPVSSYSA-N
MW222.68 g/mol
LogP2.96
Rot. Bonds3

About 5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole

5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole (PubChem CID 124583976) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole
PubChem CID124583976
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole
SMILESC[C@H](c1ccccc1)c1noc(CCl)n1
InChIInChI=1S/C11H11ClN2O/c1-8(9-5-3-2-4-6-9)11-13-10(7-12)15-14-11/h2-6,8H,7H2,1H3/t8-/m1/s1
InChIKeyGDLCYOGFXGYRBU-MRVPVSSYSA-N
XLogP2.96
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.68
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-3-(2-phenylethyl)-1,2,4-oxadiazole
CID 61384973
(3-benzhydryl-1,2,4-oxadiazol-5-yl)methanol
CID 63758125
1-[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 116780931
phenyl-(5-propyl-1,2,4-oxadiazol-3-yl)methanamine;hydrochloride
CID 54594395
[3-[methoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66490997
1-(5-benzyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 61326226
1-(5-ethyl-1,2,4-oxadiazol-3-yl)-3-phenylpropan-1-amine
CID 62880091
[3-[ethoxy(phenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 66490998
3-(1-phenylethyl)-1,2,4-oxadiazole
CID 23057450
2-phenyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]acetic acid
CID 62108837
3-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-amine
CID 79613895
3-[(S)-cyclopropyl(phenyl)methyl]-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,2,4-oxadiazole
CID 100676497

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole (CID 124583976) is 5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole is C[C@H](c1ccccc1)c1noc(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole?
The InChIKey is GDLCYOGFXGYRBU-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-8(9-5-3-2-4-6-9)11-13-10(7-12)15-14-11/h2-6,8H,7H2,1H3/t8-/m1/s1.
What are the key properties of 5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole?
5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole has a molecular weight of 222.68 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-[(1R)-1-phenylethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 124583976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).