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

C10H9ClN2O — CID 170756097

IUPAC2-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole
SMILESCc1ccc(Cc2nnco2)cc1Cl
InChIInChI=1S/C10H9ClN2O/c1-7-2-3-8(4-9(7)11)5-10-13-12-6-14-10/h2-4,6H,5H2,1H3
InChIKeySAIIBOBETMOLAG-UHFFFAOYSA-N
MW208.65 g/mol
LogP2.62
Rot. Bonds2

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

2-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole (PubChem CID 170756097) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole
PubChem CID170756097
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC Name2-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole
SMILESCc1ccc(Cc2nnco2)cc1Cl
InChIInChI=1S/C10H9ClN2O/c1-7-2-3-8(4-9(7)11)5-10-13-12-6-14-10/h2-4,6H,5H2,1H3
InChIKeySAIIBOBETMOLAG-UHFFFAOYSA-N
XLogP2.62
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole (CID 170756097) is 2-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole is Cc1ccc(Cc2nnco2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole?
The InChIKey is SAIIBOBETMOLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c1-7-2-3-8(4-9(7)11)5-10-13-12-6-14-10/h2-4,6H,5H2,1H3.
What are the key properties of 2-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole?
2-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole has a molecular weight of 208.65 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 170756097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).