2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole

C14H13N3O — CID 2408767

IUPAC2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole
SMILESCc1ccc(C)n1-c1ccc(-c2nnco2)cc1
InChIInChI=1S/C14H13N3O/c1-10-3-4-11(2)17(10)13-7-5-12(6-8-13)14-16-15-9-18-14/h3-9H,1-2H3
InChIKeyFCBHZMILZLUAHR-UHFFFAOYSA-N
MW239.28 g/mol
LogP3.14
Rot. Bonds2

About 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole

2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 2408767) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole
PubChem CID2408767
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole
SMILESCc1ccc(C)n1-c1ccc(-c2nnco2)cc1
InChIInChI=1S/C14H13N3O/c1-10-3-4-11(2)17(10)13-7-5-12(6-8-13)14-16-15-9-18-14/h3-9H,1-2H3
InChIKeyFCBHZMILZLUAHR-UHFFFAOYSA-N
XLogP3.14
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole (CID 2408767) is 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole is Cc1ccc(C)n1-c1ccc(-c2nnco2)cc1.
What is the InChIKey of 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is FCBHZMILZLUAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-10-3-4-11(2)17(10)13-7-5-12(6-8-13)14-16-15-9-18-14/h3-9H,1-2H3.
What are the key properties of 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole?
2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 239.28 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 2408767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).