1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid

C13H11BrClNO2 — CID 114606233

IUPAC1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid
SMILESCc1cc(C)c(-n2cc(Cl)cc2C(=O)O)c(Br)c1
InChIInChI=1S/C13H11BrClNO2/c1-7-3-8(2)12(10(14)4-7)16-6-9(15)5-11(16)13(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyFVQHIKKONRKJCX-UHFFFAOYSA-N
MW328.59 g/mol
LogP4.21
Rot. Bonds2

About 1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid

1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid (PubChem CID 114606233) has the molecular formula C13H11BrClNO2 and a molecular weight of 328.59 g/mol. Its IUPAC name is 1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid
PubChem CID114606233
Molecular FormulaC13H11BrClNO2
Molecular Weight328.59 g/mol
Exact Mass326.97
IUPAC Name1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid
SMILESCc1cc(C)c(-n2cc(Cl)cc2C(=O)O)c(Br)c1
InChIInChI=1S/C13H11BrClNO2/c1-7-3-8(2)12(10(14)4-7)16-6-9(15)5-11(16)13(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyFVQHIKKONRKJCX-UHFFFAOYSA-N
XLogP4.21
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.59
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid
CID 107577317
4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid
CID 114603225
1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606015
1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606378
4-chloro-1-(2-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid
CID 114603655
4-chloro-1-(5-fluoro-2-methylphenyl)pyrrole-2-carboxylic acid
CID 114603586
1,3-bis(2-bromo-4,6-dimethylphenyl)imidazolidine
CID 90442491
4-chloro-1-(1-methylpyrazol-4-yl)pyrrole-2-carboxylic acid
CID 114605979
1-(2-bromo-4,6-dimethylphenyl)-4-methylpiperazine
CID 139516195
4-chloro-1-(3-chloro-5-fluorophenyl)pyrrole-2-carboxylic acid
CID 107370137
4-chloro-1-(2-chlorophenyl)pyrrole-2-carboxylic acid
CID 114603238
4-bromo-1-(2,6-dichlorophenyl)pyrrole-2-carboxylic acid
CID 66854327

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid?
The IUPAC name of 1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid (CID 114606233) is 1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid is Cc1cc(C)c(-n2cc(Cl)cc2C(=O)O)c(Br)c1.
What is the InChIKey of 1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid?
The InChIKey is FVQHIKKONRKJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO2/c1-7-3-8(2)12(10(14)4-7)16-6-9(15)5-11(16)13(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid?
1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid has a molecular weight of 328.59 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4,6-dimethylphenyl)-4-chloropyrrole-2-carboxylic acid is sourced from PubChem (CID 114606233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).