1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone

C13H13NO — CID 84668969

IUPAC1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cccn2C)cc1
InChIInChI=1S/C13H13NO/c1-10(15)11-5-7-12(8-6-11)13-4-3-9-14(13)2/h3-9H,1-2H3
InChIKeyBVTWRAWJUGBSAM-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.89
Rot. Bonds2

About 1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone

1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone (PubChem CID 84668969) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone
PubChem CID84668969
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2cccn2C)cc1
InChIInChI=1S/C13H13NO/c1-10(15)11-5-7-12(8-6-11)13-4-3-9-14(13)2/h3-9H,1-2H3
InChIKeyBVTWRAWJUGBSAM-UHFFFAOYSA-N
XLogP2.89
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone (CID 84668969) is 1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone is CC(=O)c1ccc(-c2cccn2C)cc1.
What is the InChIKey of 1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone?
The InChIKey is BVTWRAWJUGBSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-10(15)11-5-7-12(8-6-11)13-4-3-9-14(13)2/h3-9H,1-2H3.
What are the key properties of 1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone?
1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone has a molecular weight of 199.25 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrrol-2-yl)phenyl]ethanone is sourced from PubChem (CID 84668969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).