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

C13H12BrNO3 — CID 82095064

IUPAC5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
SMILESCOc1ccc(Br)cc1-c1ccc(C(=O)O)n1C
InChIInChI=1S/C13H12BrNO3/c1-15-10(4-5-11(15)13(16)17)9-7-8(14)3-6-12(9)18-2/h3-7H,1-2H3,(H,16,17)
InChIKeyNWDWLBUBRXFKLI-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.16
Rot. Bonds3

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

5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 82095064) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID82095064
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
SMILESCOc1ccc(Br)cc1-c1ccc(C(=O)O)n1C
InChIInChI=1S/C13H12BrNO3/c1-15-10(4-5-11(15)13(16)17)9-7-8(14)3-6-12(9)18-2/h3-7H,1-2H3,(H,16,17)
InChIKeyNWDWLBUBRXFKLI-UHFFFAOYSA-N
XLogP3.16
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-methoxy-5-methylphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82085728
5-(5-bromo-2-chlorophenyl)-1-methylpyrrole-2-carboxylic acid
CID 55131093
5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82095061
5-(6-bromonaphthalen-2-yl)-1-methylpyrrole-2-carboxylic acid
CID 81259602
6-(5-bromo-2-methoxyphenyl)pyridine-2-carboxylic acid
CID 24730144
5-(5-bromo-2-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 82308210
5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 103416572
5-bromo-2-(2,5-dibromo-4-methoxyphenoxy)benzoic acid
CID 114896173
1-ethyl-5-(2-methoxyphenyl)pyrrole-2-carboxylic acid
CID 82085731
1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 82860291
4-(5-bromo-2-methoxyphenyl)-2-methyl-1H-imidazole-5-carboxylic acid
CID 82308864
5-(2,4-dimethylphenyl)-1-methylpyrrole-2-carboxylic acid
CID 43671773

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid (CID 82095064) is 5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid is COc1ccc(Br)cc1-c1ccc(C(=O)O)n1C.
What is the InChIKey of 5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is NWDWLBUBRXFKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-15-10(4-5-11(15)13(16)17)9-7-8(14)3-6-12(9)18-2/h3-7H,1-2H3,(H,16,17).
What are the key properties of 5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid?
5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid has a molecular weight of 310.15 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 82095064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).