4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid

C12H9BrFNO3 — CID 114606034

IUPAC4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid
SMILESCOc1ccc(F)c(-n2cc(Br)cc2C(=O)O)c1
InChIInChI=1S/C12H9BrFNO3/c1-18-8-2-3-9(14)10(5-8)15-6-7(13)4-11(15)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyVDBYAQLAIFXIMB-UHFFFAOYSA-N
MW314.11 g/mol
LogP3.09
Rot. Bonds3

About 4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid

4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid (PubChem CID 114606034) has the molecular formula C12H9BrFNO3 and a molecular weight of 314.11 g/mol. Its IUPAC name is 4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid
PubChem CID114606034
Molecular FormulaC12H9BrFNO3
Molecular Weight314.11 g/mol
Exact Mass312.97
IUPAC Name4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid
SMILESCOc1ccc(F)c(-n2cc(Br)cc2C(=O)O)c1
InChIInChI=1S/C12H9BrFNO3/c1-18-8-2-3-9(14)10(5-8)15-6-7(13)4-11(15)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyVDBYAQLAIFXIMB-UHFFFAOYSA-N
XLogP3.09
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-(2-bromo-4-fluorophenyl)pyrrole-2-carboxylic acid
CID 114603698
4-bromo-1-(3-fluoro-4-methylphenyl)pyrrole-2-carboxylic acid
CID 114603125
4-bromo-1-(4-methylphenyl)pyrrole-2-carboxylic acid
CID 114603624
4-bromo-1-(2-phenylphenyl)pyrrole-2-carboxylic acid
CID 114603850
4-bromo-1-(4-bromo-2,3-dichlorophenyl)pyrrole-2-carboxylic acid
CID 107792709
4-bromo-1-(2-chloro-4-iodophenyl)pyrrole-2-carboxylic acid
CID 107607535
1-(2-fluoro-4-methoxyphenyl)triazole-4-carboxylic acid
CID 112708353
4-bromo-1-(3-ethoxyphenyl)pyrrole-2-carboxylic acid
CID 114604589
1-(2-fluoro-5-methoxyphenyl)-4-methylimidazol-2-amine
CID 106577006
1-(2-fluoro-5-methoxyphenyl)imidazol-2-amine
CID 106576957
1-(2-fluoro-5-methoxyphenyl)piperidin-4-ol
CID 70198128
3-(2-fluoro-5-methoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 83810753

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid (CID 114606034) is 4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid is COc1ccc(F)c(-n2cc(Br)cc2C(=O)O)c1.
What is the InChIKey of 4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid?
The InChIKey is VDBYAQLAIFXIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO3/c1-18-8-2-3-9(14)10(5-8)15-6-7(13)4-11(15)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid?
4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid has a molecular weight of 314.11 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-fluoro-5-methoxyphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).