1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid

C12H9BrClNO3 — CID 114606378

IUPAC1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid
SMILESCOc1cc(-n2cc(Cl)cc2C(=O)O)ccc1Br
InChIInChI=1S/C12H9BrClNO3/c1-18-11-5-8(2-3-9(11)13)15-6-7(14)4-10(15)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyAOPZUJFNNCCURB-UHFFFAOYSA-N
MW330.57 g/mol
LogP3.60
Rot. Bonds3

About 1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid

1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid (PubChem CID 114606378) has the molecular formula C12H9BrClNO3 and a molecular weight of 330.57 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid
PubChem CID114606378
Molecular FormulaC12H9BrClNO3
Molecular Weight330.57 g/mol
Exact Mass328.95
IUPAC Name1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid
SMILESCOc1cc(-n2cc(Cl)cc2C(=O)O)ccc1Br
InChIInChI=1S/C12H9BrClNO3/c1-18-11-5-8(2-3-9(11)13)15-6-7(14)4-10(15)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyAOPZUJFNNCCURB-UHFFFAOYSA-N
XLogP3.60
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.57
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 114606380
1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 82860291
1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606015
4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid
CID 114603225
1-(4-bromo-3-methoxyphenyl)-6-oxopyridine-3-carboxylic acid
CID 82861278
4-acetyl-1-(4-chloro-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 107622788
1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid
CID 107577317
1-(3-bromophenyl)-5-methoxy-4-oxopyridine-2-carboxylic acid
CID 114201468
4-iodo-1-(4-methoxy-3-methylphenyl)pyrrole-2-carboxylic acid
CID 114604478
4-bromo-1-(3,4-diethoxyphenyl)pyrrole-2-carboxylic acid
CID 114603565
4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid
CID 114605979
1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606233

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid (CID 114606378) is 1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid is COc1cc(-n2cc(Cl)cc2C(=O)O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid?
The InChIKey is AOPZUJFNNCCURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO3/c1-18-11-5-8(2-3-9(11)13)15-6-7(14)4-10(15)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid?
1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid has a molecular weight of 330.57 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid is sourced from PubChem (CID 114606378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).