5-benzoyl-1H-pyrrole-3-carboxylic acid

C12H9NO3 — CID 12897055

IUPAC5-benzoyl-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(C(=O)c2ccccc2)c1
InChIInChI=1S/C12H9NO3/c14-11(8-4-2-1-3-5-8)10-6-9(7-13-10)12(15)16/h1-7,13H,(H,15,16)
InChIKeyYOAABFBJXOLRBF-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.94
Rot. Bonds3

About 5-benzoyl-1H-pyrrole-3-carboxylic acid

5-benzoyl-1H-pyrrole-3-carboxylic acid (PubChem CID 12897055) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 5-benzoyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzoyl-1H-pyrrole-3-carboxylic acid
PubChem CID12897055
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name5-benzoyl-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1c[nH]c(C(=O)c2ccccc2)c1
InChIInChI=1S/C12H9NO3/c14-11(8-4-2-1-3-5-8)10-6-9(7-13-10)12(15)16/h1-7,13H,(H,15,16)
InChIKeyYOAABFBJXOLRBF-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

4-benzoyl-1H-pyrrole-2-carboxylic acid
CID 2763446
4-(3-bromobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 18526081
4-benzoyl-N-[(2S)-butan-2-yl]-1H-pyrrole-2-carboxamide
CID 40574070
diphenylmethanone
CID 3102
4-(1H-pyrrole-2-carbonyl)benzoic acid
CID 86245125
ethyl 2-(5-benzoyl-1H-pyrrol-3-yl)acetate
CID 14611895
[5-[4-(2-hydroxy-2-methylpropyl)piperidine-1-carbonyl]-1H-pyrrol-3-yl]-phenylmethanone
CID 70848896
4-(3-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 2764442
4-(3-cyanobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 171483257
4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340312
4-(4-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 2764444
CID 87293530
CID 87293530

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-benzoyl-1H-pyrrole-3-carboxylic acid (CID 12897055) is 5-benzoyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-benzoyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-benzoyl-1H-pyrrole-3-carboxylic acid is O=C(O)c1c[nH]c(C(=O)c2ccccc2)c1.
What is the InChIKey of 5-benzoyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is YOAABFBJXOLRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c14-11(8-4-2-1-3-5-8)10-6-9(7-13-10)12(15)16/h1-7,13H,(H,15,16).
What are the key properties of 5-benzoyl-1H-pyrrole-3-carboxylic acid?
5-benzoyl-1H-pyrrole-3-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 5-benzoyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 12897055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).