2-(3-benzoylpyrrol-1-yl)acetic acid

C13H11NO3 — CID 10398922

IUPAC2-(3-benzoylpyrrol-1-yl)acetic acid
SMILESO=C(O)Cn1ccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C13H11NO3/c15-12(16)9-14-7-6-11(8-14)13(17)10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
InChIKeyNFEXRSVGIRNYEZ-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.80
Rot. Bonds4

About 2-(3-benzoylpyrrol-1-yl)acetic acid

2-(3-benzoylpyrrol-1-yl)acetic acid (PubChem CID 10398922) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-(3-benzoylpyrrol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3-benzoylpyrrol-1-yl)acetic acid
PubChem CID10398922
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name2-(3-benzoylpyrrol-1-yl)acetic acid
SMILESO=C(O)Cn1ccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C13H11NO3/c15-12(16)9-14-7-6-11(8-14)13(17)10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16)
InChIKeyNFEXRSVGIRNYEZ-UHFFFAOYSA-N
XLogP1.80
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylpyrrol-1-yl)acetic acid?
The IUPAC name of 2-(3-benzoylpyrrol-1-yl)acetic acid (CID 10398922) is 2-(3-benzoylpyrrol-1-yl)acetic acid.
What is the SMILES notation for 2-(3-benzoylpyrrol-1-yl)acetic acid?
The canonical SMILES for 2-(3-benzoylpyrrol-1-yl)acetic acid is O=C(O)Cn1ccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-(3-benzoylpyrrol-1-yl)acetic acid?
The InChIKey is NFEXRSVGIRNYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c15-12(16)9-14-7-6-11(8-14)13(17)10-4-2-1-3-5-10/h1-8H,9H2,(H,15,16).
What are the key properties of 2-(3-benzoylpyrrol-1-yl)acetic acid?
2-(3-benzoylpyrrol-1-yl)acetic acid has a molecular weight of 229.23 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylpyrrol-1-yl)acetic acid is sourced from PubChem (CID 10398922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).