1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid

C12H10BrNO3 — CID 82860291

IUPAC1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
SMILESCOc1cc(-n2cccc2C(=O)O)ccc1Br
InChIInChI=1S/C12H10BrNO3/c1-17-11-7-8(4-5-9(11)13)14-6-2-3-10(14)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyGTRBQYFHNMUQQR-UHFFFAOYSA-N
MW296.12 g/mol
LogP2.95
Rot. Bonds3

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

1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid (PubChem CID 82860291) has the molecular formula C12H10BrNO3 and a molecular weight of 296.12 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
PubChem CID82860291
Molecular FormulaC12H10BrNO3
Molecular Weight296.12 g/mol
Exact Mass294.98
IUPAC Name1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
SMILESCOc1cc(-n2cccc2C(=O)O)ccc1Br
InChIInChI=1S/C12H10BrNO3/c1-17-11-7-8(4-5-9(11)13)14-6-2-3-10(14)12(15)16/h2-7H,1H3,(H,15,16)
InChIKeyGTRBQYFHNMUQQR-UHFFFAOYSA-N
XLogP2.95
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.12
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-3-methoxyphenyl)-4-chloropyrrole-2-carboxylic acid
CID 114606378
4-acetyl-1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid
CID 114606380
1-(4-bromo-3-methoxyphenyl)-6-oxopyridine-3-carboxylic acid
CID 82861278
1-(3-bromophenyl)pyrrole-2-carboxylic acid
CID 43477066
1-(2,5-dibromophenyl)pyrrole-2-carboxylic acid
CID 61470230
3-(4-bromo-3-methoxyphenyl)-1H-imidazole-2-thione
CID 82859389
1-(3-bromophenyl)-5-methoxy-4-oxopyridine-2-carboxylic acid
CID 114201468
1-(3-methylsulfanylphenyl)pyrrole-2-carboxylic acid
CID 43477074
5-(5-bromo-2-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82095064
5-(3-bromo-4-methoxyphenyl)-1-methylpyrrole-2-carboxylic acid
CID 82095061
1-(3-bromo-4-methoxyphenyl)-4-(4-bromo-3-methoxyphenyl)piperazine
CID 69476818
2-(4-bromo-3-methoxyphenyl)propanoic acid
CID 83733451

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid (CID 82860291) is 1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid is COc1cc(-n2cccc2C(=O)O)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid?
The InChIKey is GTRBQYFHNMUQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO3/c1-17-11-7-8(4-5-9(11)13)14-6-2-3-10(14)12(15)16/h2-7H,1H3,(H,15,16).
What are the key properties of 1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid?
1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid has a molecular weight of 296.12 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 82860291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).