1-[4-(1H-pyrrol-2-yl)phenyl]ethanone

C12H11NO — CID 84660154

IUPAC1-[4-(1H-pyrrol-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc[nH]2)cc1
InChIInChI=1S/C12H11NO/c1-9(14)10-4-6-11(7-5-10)12-3-2-8-13-12/h2-8,13H,1H3
InChIKeyJHIGGEVXSYRAIE-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.88
Rot. Bonds2

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

1-[4-(1H-pyrrol-2-yl)phenyl]ethanone (PubChem CID 84660154) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-[4-(1H-pyrrol-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(1H-pyrrol-2-yl)phenyl]ethanone
PubChem CID84660154
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name1-[4-(1H-pyrrol-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2ccc[nH]2)cc1
InChIInChI=1S/C12H11NO/c1-9(14)10-4-6-11(7-5-10)12-3-2-8-13-12/h2-8,13H,1H3
InChIKeyJHIGGEVXSYRAIE-UHFFFAOYSA-N
XLogP2.88
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-pyrrol-2-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(1H-pyrrol-2-yl)phenyl]ethanone (CID 84660154) is 1-[4-(1H-pyrrol-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(1H-pyrrol-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(1H-pyrrol-2-yl)phenyl]ethanone is CC(=O)c1ccc(-c2ccc[nH]2)cc1.
What is the InChIKey of 1-[4-(1H-pyrrol-2-yl)phenyl]ethanone?
The InChIKey is JHIGGEVXSYRAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-9(14)10-4-6-11(7-5-10)12-3-2-8-13-12/h2-8,13H,1H3.
What are the key properties of 1-[4-(1H-pyrrol-2-yl)phenyl]ethanone?
1-[4-(1H-pyrrol-2-yl)phenyl]ethanone has a molecular weight of 185.23 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-pyrrol-2-yl)phenyl]ethanone is sourced from PubChem (CID 84660154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).