2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole

C16H17ClN2O — CID 3681067

IUPAC2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole
SMILESCC1=CCC(c2nnc(C)o2)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H17ClN2O/c1-10-3-8-14(16-19-18-11(2)20-16)15(9-10)12-4-6-13(17)7-5-12/h3-7,14-15H,8-9H2,1-2H3
InChIKeyYWMNEGVRHHKARE-UHFFFAOYSA-N
MW288.78 g/mol
LogP4.64
Rot. Bonds2

About 2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole

2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole (PubChem CID 3681067) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole
PubChem CID3681067
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole
SMILESCC1=CCC(c2nnc(C)o2)C(c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H17ClN2O/c1-10-3-8-14(16-19-18-11(2)20-16)15(9-10)12-4-6-13(17)7-5-12/h3-7,14-15H,8-9H2,1-2H3
InChIKeyYWMNEGVRHHKARE-UHFFFAOYSA-N
XLogP4.64
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole (CID 3681067) is 2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole is CC1=CCC(c2nnc(C)o2)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is YWMNEGVRHHKARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-10-3-8-14(16-19-18-11(2)20-16)15(9-10)12-4-6-13(17)7-5-12/h3-7,14-15H,8-9H2,1-2H3.
What are the key properties of 2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole?
2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 288.78 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chlorophenyl)-4-methylcyclohex-3-en-1-yl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 3681067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).