5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one

C14H13NO2 — CID 1266750

IUPAC5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one
SMILESCc1ccc(C)n1-c1ccc2c(c1)COC2=O
InChIInChI=1S/C14H13NO2/c1-9-3-4-10(2)15(9)12-5-6-13-11(7-12)8-17-14(13)16/h3-7H,8H2,1-2H3
InChIKeyDBFOQIDXYBNUJO-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.76
Rot. Bonds1

About 5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one

5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one (PubChem CID 1266750) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one
PubChem CID1266750
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one
SMILESCc1ccc(C)n1-c1ccc2c(c1)COC2=O
InChIInChI=1S/C14H13NO2/c1-9-3-4-10(2)15(9)12-5-6-13-11(7-12)8-17-14(13)16/h3-7H,8H2,1-2H3
InChIKeyDBFOQIDXYBNUJO-UHFFFAOYSA-N
XLogP2.76
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one?
The IUPAC name of 5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one (CID 1266750) is 5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one?
The canonical SMILES for 5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one is Cc1ccc(C)n1-c1ccc2c(c1)COC2=O.
What is the InChIKey of 5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one?
The InChIKey is DBFOQIDXYBNUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c1-9-3-4-10(2)15(9)12-5-6-13-11(7-12)8-17-14(13)16/h3-7H,8H2,1-2H3.
What are the key properties of 5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one?
5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one has a molecular weight of 227.26 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylpyrrol-1-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 1266750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).