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

C12H8ClNO3 — CID 11425210

IUPAC4-chloro-2-(2-formylpyrrol-1-yl)benzoic acid
SMILESO=Cc1cccn1-c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H8ClNO3/c13-8-3-4-10(12(16)17)11(6-8)14-5-1-2-9(14)7-15/h1-7H,(H,16,17)
InChIKeyYVXNILMRGYAYFX-UHFFFAOYSA-N
MW249.65 g/mol
LogP2.64
Rot. Bonds3

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

4-chloro-2-(2-formylpyrrol-1-yl)benzoic acid (PubChem CID 11425210) has the molecular formula C12H8ClNO3 and a molecular weight of 249.65 g/mol. Its IUPAC name is 4-chloro-2-(2-formylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(2-formylpyrrol-1-yl)benzoic acid
PubChem CID11425210
Molecular FormulaC12H8ClNO3
Molecular Weight249.65 g/mol
Exact Mass249.02
IUPAC Name4-chloro-2-(2-formylpyrrol-1-yl)benzoic acid
SMILESO=Cc1cccn1-c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C12H8ClNO3/c13-8-3-4-10(12(16)17)11(6-8)14-5-1-2-9(14)7-15/h1-7H,(H,16,17)
InChIKeyYVXNILMRGYAYFX-UHFFFAOYSA-N
XLogP2.64
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.65
LogP ≤ 52.64
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

1-(2,5-dichlorophenyl)pyrrole-2-carbaldehyde
CID 4715192
2-(benzimidazol-1-yl)-4-chlorobenzoic acid
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1-(5-chloro-2-methoxyphenyl)-2-oxopyridine-3-carboxylic acid
CID 94288870
4-chloro-2-formamidobenzoic acid
CID 61146469
4-chloro-2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzoic acid
CID 103979230
1-(4-bromo-2-fluorophenyl)pyrrole-2-carbaldehyde
CID 3444369
1-(5-chloro-2-methylphenyl)-2-methylpyrrole-3-carboxylic acid
CID 82362498
4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid
CID 63082675
1-[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]pyrrole-2-carbaldehyde
CID 82062228
4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate
CID 162051052
4-chloro-2-(3-ethylazetidin-1-yl)benzoic acid
CID 79687235

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-formylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-chloro-2-(2-formylpyrrol-1-yl)benzoic acid (CID 11425210) is 4-chloro-2-(2-formylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(2-formylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-chloro-2-(2-formylpyrrol-1-yl)benzoic acid is O=Cc1cccn1-c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-(2-formylpyrrol-1-yl)benzoic acid?
The InChIKey is YVXNILMRGYAYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO3/c13-8-3-4-10(12(16)17)11(6-8)14-5-1-2-9(14)7-15/h1-7H,(H,16,17).
What are the key properties of 4-chloro-2-(2-formylpyrrol-1-yl)benzoic acid?
4-chloro-2-(2-formylpyrrol-1-yl)benzoic acid has a molecular weight of 249.65 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-formylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 11425210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).