1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid

C12H9BrClNO2 — CID 107577317

IUPAC1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid
SMILESCc1cc(Br)cc(-n2cc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C12H9BrClNO2/c1-7-2-8(13)4-10(3-7)15-6-9(14)5-11(15)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyQSOYKOOQOBRLKG-UHFFFAOYSA-N
MW314.57 g/mol
LogP3.90
Rot. Bonds2

About 1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid

1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid (PubChem CID 107577317) has the molecular formula C12H9BrClNO2 and a molecular weight of 314.57 g/mol. Its IUPAC name is 1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid
PubChem CID107577317
Molecular FormulaC12H9BrClNO2
Molecular Weight314.57 g/mol
Exact Mass312.95
IUPAC Name1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid
SMILESCc1cc(Br)cc(-n2cc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C12H9BrClNO2/c1-7-2-8(13)4-10(3-7)15-6-9(14)5-11(15)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyQSOYKOOQOBRLKG-UHFFFAOYSA-N
XLogP3.90
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606233
4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid
CID 114603225
4-chloro-1-(3-chloro-5-fluorophenyl)pyrrole-2-carboxylic acid
CID 107370137
1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606015
4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid
CID 114605979
1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606378
4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid
CID 114603624
1-(3-bromo-5-methylphenyl)triazole-4-carboxylic acid
CID 107584177
4-chloro-1-(2-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid
CID 114603655
3-(3-bromo-5-methylphenyl)benzimidazole-5-carboxylic acid
CID 107576704
3-(3-bromo-5-methylphenyl)benzimidazole-4-carboxylic acid
CID 107576705
4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid
CID 114603586

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid?
The IUPAC name of 1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid (CID 107577317) is 1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid?
The canonical SMILES for 1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid is Cc1cc(Br)cc(-n2cc(Cl)cc2C(=O)O)c1.
What is the InChIKey of 1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid?
The InChIKey is QSOYKOOQOBRLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2/c1-7-2-8(13)4-10(3-7)15-6-9(14)5-11(15)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid?
1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid has a molecular weight of 314.57 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid is sourced from PubChem (CID 107577317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).