5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid

C12H8Br2FNO2 — CID 79113235

IUPAC5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(Br)n(Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C12H8Br2FNO2/c13-9-1-2-10(15)7(3-9)5-16-6-8(12(17)18)4-11(16)14/h1-4,6H,5H2,(H,17,18)
InChIKeyYNFHHKROTXMCIT-UHFFFAOYSA-N
MW377.01 g/mol
LogP3.90
Rot. Bonds3

About 5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid

5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid (PubChem CID 79113235) has the molecular formula C12H8Br2FNO2 and a molecular weight of 377.01 g/mol. Its IUPAC name is 5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
PubChem CID79113235
Molecular FormulaC12H8Br2FNO2
Molecular Weight377.01 g/mol
Exact Mass374.89
IUPAC Name5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
SMILESO=C(O)c1cc(Br)n(Cc2cc(Br)ccc2F)c1
InChIInChI=1S/C12H8Br2FNO2/c13-9-1-2-10(15)7(3-9)5-16-6-8(12(17)18)4-11(16)14/h1-4,6H,5H2,(H,17,18)
InChIKeyYNFHHKROTXMCIT-UHFFFAOYSA-N
XLogP3.90
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.01
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-1-[(4-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 114850265
3-[(5-bromo-2-oxo-1-pyridinyl)methyl]-4-fluorobenzoic acid
CID 107452073
5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 79113388
1-[(5-bromo-2-fluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 43565358
5-bromo-1-[(3-chloro-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 102856354
5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyridin-2-one
CID 47214230
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549285
5-bromo-1-[(2-methylquinolin-4-yl)methyl]pyrrole-3-carboxylic acid
CID 79231432
5-bromo-1-[(3,4-dimethylphenyl)methyl]pyrrole-3-carboxylic acid
CID 79114822
4-[(5-bromo-2-fluorophenyl)methylamino]benzoic acid
CID 43321686
5-bromo-3-[(5-bromo-2-fluorophenyl)methyl]pyrimidin-4-one
CID 66309355
1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62875502

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid (CID 79113235) is 5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid is O=C(O)c1cc(Br)n(Cc2cc(Br)ccc2F)c1.
What is the InChIKey of 5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is YNFHHKROTXMCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2FNO2/c13-9-1-2-10(15)7(3-9)5-16-6-8(12(17)18)4-11(16)14/h1-4,6H,5H2,(H,17,18).
What are the key properties of 5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid?
5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 377.01 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79113235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).