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

C11H6BrCl2NO2 — CID 114606015

IUPAC1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1-c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H6BrCl2NO2/c12-8-4-7(1-2-9(8)14)15-5-6(13)3-10(15)11(16)17/h1-5H,(H,16,17)
InChIKeyKNNBSOCHONJUGF-UHFFFAOYSA-N
MW334.98 g/mol
LogP4.24
Rot. Bonds2

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

1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid (PubChem CID 114606015) has the molecular formula C11H6BrCl2NO2 and a molecular weight of 334.98 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid
PubChem CID114606015
Molecular FormulaC11H6BrCl2NO2
Molecular Weight334.98 g/mol
Exact Mass332.90
IUPAC Name1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1-c1ccc(Cl)c(Br)c1
InChIInChI=1S/C11H6BrCl2NO2/c12-8-4-7(1-2-9(8)14)15-5-6(13)3-10(15)11(16)17/h1-5H,(H,16,17)
InChIKeyKNNBSOCHONJUGF-UHFFFAOYSA-N
XLogP4.24
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.98
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606378
4-chloro-1-(3,4-dimethylphenyl)pyrrole-2-carboxylic acid
CID 114603225
1-(3-bromo-5-methylphenyl)-4-chloropyrrole-2-carboxylic acid
CID 107577317
4-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrole-2-carboxylic acid
CID 114603577
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-chloro-1-[3-(trifluoromethoxy)phenyl]pyrrole-2-carboxylic acid
CID 114603671
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
4-chloro-1-(5-chloro-2,1,3-benzothiadiazol-4-yl)pyrrole-2-carboxylic acid
CID 114605799
4-acetyl-1-(4-chloro-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 107622788
4-bromo-1-(2-bromo-5-chlorophenyl)pyrrole-2-carboxylic acid
CID 114606205

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid (CID 114606015) is 1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid is O=C(O)c1cc(Cl)cn1-c1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid?
The InChIKey is KNNBSOCHONJUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrCl2NO2/c12-8-4-7(1-2-9(8)14)15-5-6(13)3-10(15)11(16)17/h1-5H,(H,16,17).
What are the key properties of 1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid?
1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid has a molecular weight of 334.98 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-chlorophenyl)-4-chloropyrrole-2-carboxylic acid is sourced from PubChem (CID 114606015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).