4-benzoyl-1H-pyrrole-2-carboxylic acid

C12H9NO3 — CID 2763446

IUPAC4-benzoyl-1H-pyrrole-2-carboxylic acid
SMILESO=C(c1ccccc1)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H9NO3/c14-11(8-4-2-1-3-5-8)9-6-10(12(15)16)13-7-9/h1-7,13H,(H,15,16)
InChIKeyZAOGOXQEINPQGB-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.94
Rot. Bonds3

About 4-benzoyl-1H-pyrrole-2-carboxylic acid

4-benzoyl-1H-pyrrole-2-carboxylic acid (PubChem CID 2763446) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 4-benzoyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-benzoyl-1H-pyrrole-2-carboxylic acid
PubChem CID2763446
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name4-benzoyl-1H-pyrrole-2-carboxylic acid
SMILESO=C(c1ccccc1)c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C12H9NO3/c14-11(8-4-2-1-3-5-8)9-6-10(12(15)16)13-7-9/h1-7,13H,(H,15,16)
InChIKeyZAOGOXQEINPQGB-UHFFFAOYSA-N
XLogP1.94
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-benzoyl-1H-pyrrole-3-carboxylic acid
CID 12897055
4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 18526081
4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 2764444
4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 2764442
4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 171483257
4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide
CID 40574070
4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340312
4-(1-benzothiophene-2-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 61406648
4-(6-bromonaphthalene-2-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 115353710
4-(3-fluoro-4-methylbenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340300
diphenylmethanone
CID 3102
4-(2,4,6-trimethylbenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340298

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-benzoyl-1H-pyrrole-2-carboxylic acid (CID 2763446) is 4-benzoyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-benzoyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-benzoyl-1H-pyrrole-2-carboxylic acid is O=C(c1ccccc1)c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-benzoyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is ZAOGOXQEINPQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c14-11(8-4-2-1-3-5-8)9-6-10(12(15)16)13-7-9/h1-7,13H,(H,15,16).
What are the key properties of 4-benzoyl-1H-pyrrole-2-carboxylic acid?
4-benzoyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 215.21 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 2763446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).