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

C11H6Br3NO2 — CID 114604278

IUPAC4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1-c1cc(Br)ccc1Br
InChIInChI=1S/C11H6Br3NO2/c12-6-1-2-8(14)9(3-6)15-5-7(13)4-10(15)11(16)17/h1-5H,(H,16,17)
InChIKeyTXHAMBRODHIJLU-UHFFFAOYSA-N
MW423.89 g/mol
LogP4.46
Rot. Bonds2

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

4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid (PubChem CID 114604278) has the molecular formula C11H6Br3NO2 and a molecular weight of 423.89 g/mol. Its IUPAC name is 4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid
PubChem CID114604278
Molecular FormulaC11H6Br3NO2
Molecular Weight423.89 g/mol
Exact Mass420.79
IUPAC Name4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Br)cn1-c1cc(Br)ccc1Br
InChIInChI=1S/C11H6Br3NO2/c12-6-1-2-8(14)9(3-6)15-5-7(13)4-10(15)11(16)17/h1-5H,(H,16,17)
InChIKeyTXHAMBRODHIJLU-UHFFFAOYSA-N
XLogP4.46
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-(2-bromo-5-chlorophenyl)pyrrole-2-carboxylic acid
CID 114606205
4-bromo-1-(4-bromo-2,3-dichlorophenyl)pyrrole-2-carboxylic acid
CID 107792709
1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid
CID 61470230
4-bromo-1-(2,4,5-trifluorophenyl)pyrrole-2-carboxylic acid
CID 114605133
4-bromo-1-(2-bromo-4-fluorophenyl)pyrrole-2-carboxylic acid
CID 114603698
4-bromo-1-(2-phenylphenyl)pyrrole-2-carboxylic acid
CID 114603850
4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid
CID 107607535
4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid
CID 114603624
4-acetyl-1-(2-bromo-5-iodophenyl)pyrrole-2-carboxylic acid
CID 114261073
4-bromo-1-(4-chloro-2,5-dimethoxyphenyl)pyrrole-2-carboxylic acid
CID 114603939
4-bromo-1-(1,3-dimethylpyrazol-4-yl)pyrrole-2-carboxylic acid
CID 102806949
4-bromo-1-(2,6-dichlorophenyl)pyrrole-2-carboxylic acid
CID 66854327

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid (CID 114604278) is 4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid is O=C(O)c1cc(Br)cn1-c1cc(Br)ccc1Br.
What is the InChIKey of 4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid?
The InChIKey is TXHAMBRODHIJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Br3NO2/c12-6-1-2-8(14)9(3-6)15-5-7(13)4-10(15)11(16)17/h1-5H,(H,16,17).
What are the key properties of 4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid?
4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid has a molecular weight of 423.89 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).