3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol

C12H10BrF2NO2 — CID 54247480

IUPAC3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol
SMILESCc1cc(-n2c(O)cc(CBr)c2O)c(F)cc1F
InChIInChI=1S/C12H10BrF2NO2/c1-6-2-10(9(15)4-8(6)14)16-11(17)3-7(5-13)12(16)18/h2-4,17-18H,5H2,1H3
InChIKeyQUHFUXDWBOVTKA-UHFFFAOYSA-N
MW318.12 g/mol
LogP3.37
Rot. Bonds2

About 3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol

3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol (PubChem CID 54247480) has the molecular formula C12H10BrF2NO2 and a molecular weight of 318.12 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol
PubChem CID54247480
Molecular FormulaC12H10BrF2NO2
Molecular Weight318.12 g/mol
Exact Mass316.99
IUPAC Name3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol
SMILESCc1cc(-n2c(O)cc(CBr)c2O)c(F)cc1F
InChIInChI=1S/C12H10BrF2NO2/c1-6-2-10(9(15)4-8(6)14)16-11(17)3-7(5-13)12(16)18/h2-4,17-18H,5H2,1H3
InChIKeyQUHFUXDWBOVTKA-UHFFFAOYSA-N
XLogP3.37
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.12
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol?
The IUPAC name of 3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol (CID 54247480) is 3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol.
What is the SMILES notation for 3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol?
The canonical SMILES for 3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol is Cc1cc(-n2c(O)cc(CBr)c2O)c(F)cc1F.
What is the InChIKey of 3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol?
The InChIKey is QUHFUXDWBOVTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF2NO2/c1-6-2-10(9(15)4-8(6)14)16-11(17)3-7(5-13)12(16)18/h2-4,17-18H,5H2,1H3.
What are the key properties of 3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol?
3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol has a molecular weight of 318.12 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(2,4-difluoro-5-methylphenyl)pyrrole-2,5-diol is sourced from PubChem (CID 54247480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).