1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone

C13H13NO — CID 58188745

IUPAC1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone
SMILESCC(=O)C1=C(C)C(c2ccccc2)=NC1
InChIInChI=1S/C13H13NO/c1-9-12(10(2)15)8-14-13(9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyNNRSNXXPXCZLTM-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.39
Rot. Bonds2

About 1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone

1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone (PubChem CID 58188745) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone
PubChem CID58188745
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone
SMILESCC(=O)C1=C(C)C(c2ccccc2)=NC1
InChIInChI=1S/C13H13NO/c1-9-12(10(2)15)8-14-13(9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
InChIKeyNNRSNXXPXCZLTM-UHFFFAOYSA-N
XLogP2.39
TPSA29.43 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 ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone (CID 58188745) is 1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone is CC(=O)C1=C(C)C(c2ccccc2)=NC1.
What is the InChIKey of 1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone?
The InChIKey is NNRSNXXPXCZLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c1-9-12(10(2)15)8-14-13(9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3.
What are the key properties of 1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone?
1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone has a molecular weight of 199.25 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-5-phenyl-2H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 58188745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).