5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid

C13H12BrNO3 — CID 82095061

IUPAC5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)n2C)cc1Br
InChIInChI=1S/C13H12BrNO3/c1-15-10(4-5-11(15)13(16)17)8-3-6-12(18-2)9(14)7-8/h3-7H,1-2H3,(H,16,17)
InChIKeyJDIBTTPPNILIGN-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.16
Rot. Bonds3

About 5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid

5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid (PubChem CID 82095061) has the molecular formula C13H12BrNO3 and a molecular weight of 310.15 g/mol. Its IUPAC name is 5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
PubChem CID82095061
Molecular FormulaC13H12BrNO3
Molecular Weight310.15 g/mol
Exact Mass309.00
IUPAC Name5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)n2C)cc1Br
InChIInChI=1S/C13H12BrNO3/c1-15-10(4-5-11(15)13(16)17)8-3-6-12(18-2)9(14)7-8/h3-7H,1-2H3,(H,16,17)
InChIKeyJDIBTTPPNILIGN-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-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82095064
5-(2-methoxy-5-methylphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82085728
5-(4-bromo-3-methoxyphenyl)-1-cyclopropylpyrrole-2-carboxylic acid
CID 107622885
5-(2,4-dibromo-5-methoxyphenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 103416572
4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82135516
1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 82860291
2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid
CID 84606316
4-(3-bromo-4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 84605719
3-[5-(3-bromo-4-methoxyphenyl)tetrazol-1-yl]propanoic acid
CID 66041010
2-(3-bromo-4-methoxyphenyl)indolizine-1-carboxylic acid
CID 3360201
1,3-bis[1-methyl-5-(3,4,5-trimethoxyphenyl)pyrrol-2-yl]propane-1,3-dione
CID 102394466
2-bromo-1-methoxy-4-phenylbenzene;2-bromo-4-phenylphenol
CID 158310108

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid (CID 82095061) is 5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid is COc1ccc(-c2ccc(C(=O)O)n2C)cc1Br.
What is the InChIKey of 5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid?
The InChIKey is JDIBTTPPNILIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3/c1-15-10(4-5-11(15)13(16)17)8-3-6-12(18-2)9(14)7-8/h3-7H,1-2H3,(H,16,17).
What are the key properties of 5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid?
5-(3-bromo-4-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-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid is sourced from PubChem (CID 82095061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).