1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one

C15H17NO — CID 118443934

IUPAC1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccccc1-n1c(C)ccc1C
InChIInChI=1S/C15H17NO/c1-11-8-9-12(2)16(11)15-7-5-4-6-14(15)10-13(3)17/h4-9H,10H2,1-3H3
InChIKeyDQNAZMVIIWGGIV-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.23
Rot. Bonds3

About 1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one

1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one (PubChem CID 118443934) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one
PubChem CID118443934
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one
SMILESCC(=O)Cc1ccccc1-n1c(C)ccc1C
InChIInChI=1S/C15H17NO/c1-11-8-9-12(2)16(11)15-7-5-4-6-14(15)10-13(3)17/h4-9H,10H2,1-3H3
InChIKeyDQNAZMVIIWGGIV-UHFFFAOYSA-N
XLogP3.23
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one?
The IUPAC name of 1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one (CID 118443934) is 1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one.
What is the SMILES notation for 1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one?
The canonical SMILES for 1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one is CC(=O)Cc1ccccc1-n1c(C)ccc1C.
What is the InChIKey of 1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one?
The InChIKey is DQNAZMVIIWGGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-11-8-9-12(2)16(11)15-7-5-4-6-14(15)10-13(3)17/h4-9H,10H2,1-3H3.
What are the key properties of 1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one?
1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one has a molecular weight of 227.31 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylpyrrol-1-yl)phenyl]propan-2-one is sourced from PubChem (CID 118443934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).