4-(2-formylpyrrol-1-yl)benzoic acid

C12H9NO3 — CID 1090391

IUPAC4-(2-formylpyrrol-1-yl)benzoic acid
SMILESO=Cc1cccn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H9NO3/c14-8-11-2-1-7-13(11)10-5-3-9(4-6-10)12(15)16/h1-8H,(H,15,16)
InChIKeyGUXYMXAQOPCVLS-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.99
Rot. Bonds3

About 4-(2-formylpyrrol-1-yl)benzoic acid

4-(2-formylpyrrol-1-yl)benzoic acid (PubChem CID 1090391) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 4-(2-formylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-formylpyrrol-1-yl)benzoic acid
PubChem CID1090391
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name4-(2-formylpyrrol-1-yl)benzoic acid
SMILESO=Cc1cccn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H9NO3/c14-8-11-2-1-7-13(11)10-5-3-9(4-6-10)12(15)16/h1-8H,(H,15,16)
InChIKeyGUXYMXAQOPCVLS-UHFFFAOYSA-N
XLogP1.99
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-Dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 459078
4-(1H-Pyrrol-1-yl)benzoic acid
CID 2737256
Benzoic acid, p-(2-methyl-5-phenylpyrrol-1-yl)-
CID 213331
6-Phenylnicotinic acid
CID 120118
2-(1H-pyrrol-1-yl)benzoic acid
CID 728521
4-(1-Benzyl-1H-pyrrol-2-yl)-2,4-dioxo-butyric acid
CID 483749
Methyl 4-[[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]amino]benzoate
CID 3248930
4-(2,5-dimethyl-1H-pyrrol-1-yl)-3-methylbenzoic acid
CID 776845
3-(Pyridin-2-yl)benzoic acid
CID 5152592
1-Phenylpyrrole-2-carboxylic acid
CID 227455
1-((2-fluorophenyl)methyl)-1H-pyrrole-2-carboxylic acid
CID 3245457
1-Benzyl-1H-pyrrole-2-carboxylic acid
CID 14985839

Frequently Asked Questions

What is the IUPAC name of 4-(2-formylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-(2-formylpyrrol-1-yl)benzoic acid (CID 1090391) is 4-(2-formylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-(2-formylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-(2-formylpyrrol-1-yl)benzoic acid is O=Cc1cccn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2-formylpyrrol-1-yl)benzoic acid?
The InChIKey is GUXYMXAQOPCVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c14-8-11-2-1-7-13(11)10-5-3-9(4-6-10)12(15)16/h1-8H,(H,15,16).
What are the key properties of 4-(2-formylpyrrol-1-yl)benzoic acid?
4-(2-formylpyrrol-1-yl)benzoic acid has a molecular weight of 215.21 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-formylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 1090391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).