2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole

C11H11ClN2O — CID 43164924

IUPAC2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole
SMILESCc1ccccc1Cc1nnc(CCl)o1
InChIInChI=1S/C11H11ClN2O/c1-8-4-2-3-5-9(8)6-10-13-14-11(7-12)15-10/h2-5H,6-7H2,1H3
InChIKeyNUMJJQQTTHFTMR-UHFFFAOYSA-N
MW222.68 g/mol
LogP2.71
Rot. Bonds3

About 2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole

2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole (PubChem CID 43164924) has the molecular formula C11H11ClN2O and a molecular weight of 222.68 g/mol. Its IUPAC name is 2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole
PubChem CID43164924
Molecular FormulaC11H11ClN2O
Molecular Weight222.68 g/mol
Exact Mass222.06
IUPAC Name2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole
SMILESCc1ccccc1Cc1nnc(CCl)o1
InChIInChI=1S/C11H11ClN2O/c1-8-4-2-3-5-9(8)6-10-13-14-11(7-12)15-10/h2-5H,6-7H2,1H3
InChIKeyNUMJJQQTTHFTMR-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
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

2-Benzyl-5-(3-phenylpropyl)-1,3,4-oxadiazole
CID 145962106
2-Benzyl-5-bromo-1,3,4-oxadiazole
CID 82292416
2-[Chloro(phenyl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 81705271
2-Benzyl-5-methyl-1,3,4-oxadiazole
CID 13004919
2-Chloro-5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazole
CID 82284309
2,5-Bis(phenylmethyl)-1,3,4-oxadiazole
CID 13479531
2-(4-Fluorobenzyl)-5-isopropyl-1,3,4-oxadiazole
CID 53017549
2-[(2-Chloro-4-fluorophenyl)methyl]-5-(3-chloropropyl)-1,3,4-oxadiazole
CID 59395632
2-(3-Chloropropyl)-5-[(2,4-difluorophenyl)methyl]-1,3,4-oxadiazole
CID 59395776
2-Methyl-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazole
CID 68093530
2-[(4-Fluorophenyl)methyl]-5-methyl-1,3,4-oxadiazole
CID 89041806
2-[(2,4-Difluorophenyl)methyl]-5-ethyl-1,3,4-oxadiazole
CID 90392873

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole (CID 43164924) is 2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole is Cc1ccccc1Cc1nnc(CCl)o1.
What is the InChIKey of 2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is NUMJJQQTTHFTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O/c1-8-4-2-3-5-9(8)6-10-13-14-11(7-12)15-10/h2-5H,6-7H2,1H3.
What are the key properties of 2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole?
2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 222.68 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-[(2-methylphenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 43164924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).