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

C12H11BrFNO2 — CID 54267852

IUPAC3-(bromomethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol
SMILESCc1ccc(F)cc1-n1c(O)cc(CBr)c1O
InChIInChI=1S/C12H11BrFNO2/c1-7-2-3-9(14)5-10(7)15-11(16)4-8(6-13)12(15)17/h2-5,16-17H,6H2,1H3
InChIKeyRIABWGOLLVGWLS-UHFFFAOYSA-N
MW300.13 g/mol
LogP3.23
Rot. Bonds2

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

3-(bromomethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol (PubChem CID 54267852) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol.

Molecular Properties

Compound Name3-(bromomethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol
PubChem CID54267852
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Name3-(bromomethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol
SMILESCc1ccc(F)cc1-n1c(O)cc(CBr)c1O
InChIInChI=1S/C12H11BrFNO2/c1-7-2-3-9(14)5-10(7)15-11(16)4-8(6-13)12(15)17/h2-5,16-17H,6H2,1H3
InChIKeyRIABWGOLLVGWLS-UHFFFAOYSA-N
XLogP3.23
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 53.23
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-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol?
The IUPAC name of 3-(bromomethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol (CID 54267852) is 3-(bromomethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol.
What is the SMILES notation for 3-(bromomethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol?
The canonical SMILES for 3-(bromomethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol is Cc1ccc(F)cc1-n1c(O)cc(CBr)c1O.
What is the InChIKey of 3-(bromomethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol?
The InChIKey is RIABWGOLLVGWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c1-7-2-3-9(14)5-10(7)15-11(16)4-8(6-13)12(15)17/h2-5,16-17H,6H2,1H3.
What are the key properties of 3-(bromomethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol?
3-(bromomethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol has a molecular weight of 300.13 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol is sourced from PubChem (CID 54267852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).