5-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid

C12H9BrClNO2 — CID 103481210

IUPAC5-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1cccc(Cl)c1Br
InChIInChI=1S/C12H9BrClNO2/c1-15-9(5-6-10(15)12(16)17)7-3-2-4-8(14)11(7)13/h2-6H,1H3,(H,16,17)
InChIKeyYLGUPECAAHFVHY-UHFFFAOYSA-N
MW314.57 g/mol
LogP3.81
Rot. Bonds2

About 5-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid

5-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 103481210) has the molecular formula C12H9BrClNO2 and a molecular weight of 314.57 g/mol. Its IUPAC name is 5-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID103481210
Molecular FormulaC12H9BrClNO2
Molecular Weight314.57 g/mol
Exact Mass312.95
IUPAC Name5-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)ccc1-c1cccc(Cl)c1Br
InChIInChI=1S/C12H9BrClNO2/c1-15-9(5-6-10(15)12(16)17)7-3-2-4-8(14)11(7)13/h2-6H,1H3,(H,16,17)
InChIKeyYLGUPECAAHFVHY-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-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid
CID 55131093
1-methyl-5-(2-propan-2-ylphenyl)pyrrole-2-carboxylic acid
CID 43671705
5-(2,3-dichlorophenyl)-1-propylpyrrole-2-carboxylic acid
CID 43671868
5-[2-chloro-5-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 51368412
5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82095064
5-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 43671816
5-(2,4-dimethylphenyl)-1-methylpyrrole-2-carboxylic acid
CID 43671773
5-(5-chloro-1-methylindol-3-yl)-1-methylpyrrole-2-carboxylic acid
CID 115110335
4-bromo-1-(2,6-dichlorophenyl)pyrrole-2-carboxylic acid
CID 66854327
1-(2-bromo-3-chlorophenyl)propan-2-one
CID 83724712
1-[5-(2-bromo-3-chlorophenyl)furan-2-yl]propan-2-one
CID 103481074
5-(6-bromonaphthalen-2-yl)-1-methylpyrrole-2-carboxylic acid
CID 81259602

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid (CID 103481210) is 5-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid is Cn1c(C(=O)O)ccc1-c1cccc(Cl)c1Br.
What is the InChIKey of 5-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is YLGUPECAAHFVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClNO2/c1-15-9(5-6-10(15)12(16)17)7-3-2-4-8(14)11(7)13/h2-6H,1H3,(H,16,17).
What are the key properties of 5-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid?
5-(2-bromo-3-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-(2-bromo-3-chlorophenyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 103481210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).