4-(pyrrole-1-carbonyl)benzoic acid

C12H9NO3 — CID 68829708

IUPAC4-(pyrrole-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)n2cccc2)cc1
InChIInChI=1S/C12H9NO3/c14-11(13-7-1-2-8-13)9-3-5-10(6-4-9)12(15)16/h1-8H,(H,15,16)
InChIKeyPTSOVBTUXIFTEF-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.87
Rot. Bonds2

About 4-(pyrrole-1-carbonyl)benzoic acid

4-(pyrrole-1-carbonyl)benzoic acid (PubChem CID 68829708) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 4-(pyrrole-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name4-(pyrrole-1-carbonyl)benzoic acid
PubChem CID68829708
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name4-(pyrrole-1-carbonyl)benzoic acid
SMILESO=C(O)c1ccc(C(=O)n2cccc2)cc1
InChIInChI=1S/C12H9NO3/c14-11(13-7-1-2-8-13)9-3-5-10(6-4-9)12(15)16/h1-8H,(H,15,16)
InChIKeyPTSOVBTUXIFTEF-UHFFFAOYSA-N
XLogP1.87
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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terephthalic acid azide
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ethene;terephthalic acid
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CID 175391404
potassium;terephthalic acid;hydroxide
CID 157415014
zinc;oxygen(2-);terephthalic acid
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CID 88512761
cobalt;nickel;terephthalic acid
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4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939

Frequently Asked Questions

What is the IUPAC name of 4-(pyrrole-1-carbonyl)benzoic acid?
The IUPAC name of 4-(pyrrole-1-carbonyl)benzoic acid (CID 68829708) is 4-(pyrrole-1-carbonyl)benzoic acid.
What is the SMILES notation for 4-(pyrrole-1-carbonyl)benzoic acid?
The canonical SMILES for 4-(pyrrole-1-carbonyl)benzoic acid is O=C(O)c1ccc(C(=O)n2cccc2)cc1.
What is the InChIKey of 4-(pyrrole-1-carbonyl)benzoic acid?
The InChIKey is PTSOVBTUXIFTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c14-11(13-7-1-2-8-13)9-3-5-10(6-4-9)12(15)16/h1-8H,(H,15,16).
What are the key properties of 4-(pyrrole-1-carbonyl)benzoic acid?
4-(pyrrole-1-carbonyl)benzoic acid has a molecular weight of 215.21 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrole-1-carbonyl)benzoic acid is sourced from PubChem (CID 68829708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).