5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid

C12H9BrClNO2 — CID 55131093

IUPAC5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1cc(Br)ccc1Cl
InChIInChI=1S/C12H9BrClNO2/c1-15-10(4-5-11(15)12(16)17)8-6-7(13)2-3-9(8)14/h2-6H,1H3,(H,16,17)
InChIKeyUSSGZRBEVQYETC-UHFFFAOYSA-N
MW314.57 g/mol
LogP3.81
Rot. Bonds2

About 5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid

5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 55131093) has the molecular formula C12H9BrClNO2 and a molecular weight of 314.57 g/mol. Its IUPAC name is 5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID55131093
Molecular FormulaC12H9BrClNO2
Molecular Weight314.57 g/mol
Exact Mass312.95
IUPAC Name5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1cc(Br)ccc1Cl
InChIInChI=1S/C12H9BrClNO2/c1-15-10(4-5-11(15)12(16)17)8-6-7(13)2-3-9(8)14/h2-6H,1H3,(H,16,17)
InChIKeyUSSGZRBEVQYETC-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-Bromo-1-methyl-1H-indole-2-carboxylic acid
CID 620146
4-Ethyl-5-phenyl-1-vinyl-1H-pyrrole-2-carboxylic acid
CID 655461
4-(4-chlorophenyl)-1-ethyl-1H-pyrrole-2-carboxylic acid
CID 90488089
3-Bromo-1-methyl-1H-indole-2-carboxylic acid
CID 15290332
5-(4-fluorophenyl)-1-methyl-1H-pyrrole-2-carboxylic acid
CID 24277795
5-(4-bromophenyl)-1-methyl-1H-pyrrole-2-carboxylic acid
CID 24277797
4-Chloro-1-methyl-1H-indole-2-carboxylic acid
CID 4777909
1-methyl-5-phenyl-1H-pyrrole-2-carboxylic acid
CID 22350700
7-bromo-1-methyl-1H-indole-2-carboxylic acid
CID 58493996
5-(4-Chlorophenyl)-1-ethenyl-1H-pyrrole-2-carboxylic acid
CID 773808
1-(4-chlorobenzyl)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 58306626
4-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carboxylic acid
CID 84699102

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid (CID 55131093) is 5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid is Cn1c(C(=O)O)ccc1-c1cc(Br)ccc1Cl.
What is the InChIKey of 5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is USSGZRBEVQYETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2/c1-15-10(4-5-11(15)12(16)17)8-6-7(13)2-3-9(8)14/h2-6H,1H3,(H,16,17).
What are the key properties of 5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid?
5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 314.57 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 55131093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).