4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid

C13H11BrClNO4 — CID 114603939

IUPAC4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid
SMILESCOc1cc(-n2cc(Br)cc2C(=O)O)c(OC)cc1Cl
InChIInChI=1S/C13H11BrClNO4/c1-19-11-5-9(12(20-2)4-8(11)15)16-6-7(14)3-10(16)13(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyCWOQTFZRNKWQHV-UHFFFAOYSA-N
MW360.59 g/mol
LogP3.61
Rot. Bonds4

About 4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid

4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid (PubChem CID 114603939) has the molecular formula C13H11BrClNO4 and a molecular weight of 360.59 g/mol. Its IUPAC name is 4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid
PubChem CID114603939
Molecular FormulaC13H11BrClNO4
Molecular Weight360.59 g/mol
Exact Mass358.96
IUPAC Name4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid
SMILESCOc1cc(-n2cc(Br)cc2C(=O)O)c(OC)cc1Cl
InChIInChI=1S/C13H11BrClNO4/c1-19-11-5-9(12(20-2)4-8(11)15)16-6-7(14)3-10(16)13(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyCWOQTFZRNKWQHV-UHFFFAOYSA-N
XLogP3.61
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.59
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-1-(2-bromo-5-chlorophenyl)pyrrole-2-carboxylic acid
CID 114606205
4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid
CID 107607535
4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid
CID 114606034
4-bromo-1-(4-bromo-2,3-dichlorophenyl)pyrrole-2-carboxylic acid
CID 107792709
4-bromo-1-(2,6-dichlorophenyl)pyrrole-2-carboxylic acid
CID 66854327
4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid
CID 102806949
1-(4-chloro-2,5-dimethoxyphenyl)-5-methyltriazole-4-carboxylic acid
CID 82200947
1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606378
4-acetyl-1-(4-chloro-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 107622788
4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid
CID 114603624
4-bromo-1-(2-phenylphenyl)pyrrole-2-carboxylic acid
CID 114603850
4-bromo-1-(2-bromo-4-fluorophenyl)pyrrole-2-carboxylic acid
CID 114603698

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid (CID 114603939) is 4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid is COc1cc(-n2cc(Br)cc2C(=O)O)c(OC)cc1Cl.
What is the InChIKey of 4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid?
The InChIKey is CWOQTFZRNKWQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO4/c1-19-11-5-9(12(20-2)4-8(11)15)16-6-7(14)3-10(16)13(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid?
4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid has a molecular weight of 360.59 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114603939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).