2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole

C12H16N2O — CID 177167720

IUPAC2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
SMILESCc1nnc(C2=C(C(C)C)CCC=C2)o1
InChIInChI=1S/C12H16N2O/c1-8(2)10-6-4-5-7-11(10)12-14-13-9(3)15-12/h5,7-8H,4,6H2,1-3H3
InChIKeyLTPLZLRXGLVLLM-UHFFFAOYSA-N
MW204.27 g/mol
LogP3.14
Rot. Bonds2

About 2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole

2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole (PubChem CID 177167720) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
PubChem CID177167720
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole
SMILESCc1nnc(C2=C(C(C)C)CCC=C2)o1
InChIInChI=1S/C12H16N2O/c1-8(2)10-6-4-5-7-11(10)12-14-13-9(3)15-12/h5,7-8H,4,6H2,1-3H3
InChIKeyLTPLZLRXGLVLLM-UHFFFAOYSA-N
XLogP3.14
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole (CID 177167720) is 2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole is Cc1nnc(C2=C(C(C)C)CCC=C2)o1.
What is the InChIKey of 2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole?
The InChIKey is LTPLZLRXGLVLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-8(2)10-6-4-5-7-11(10)12-14-13-9(3)15-12/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole?
2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole has a molecular weight of 204.27 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-propan-2-ylcyclohexa-1,5-dien-1-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 177167720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).