methyl 6-bromo-5-fluoropyridine-3-carboxylate

C7H5BrFNO2 — CID 46311203

IUPACmethyl 6-bromo-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Br)c(F)c1
InChIInChI=1S/C7H5BrFNO2/c1-12-7(11)4-2-5(9)6(8)10-3-4/h2-3H,1H3
InChIKeyPXHKAVXJQLVUBI-UHFFFAOYSA-N
MW234.02 g/mol
LogP1.77
Rot. Bonds1

About methyl 6-bromo-5-fluoropyridine-3-carboxylate

methyl 6-bromo-5-fluoropyridine-3-carboxylate (PubChem CID 46311203) has the molecular formula C7H5BrFNO2 and a molecular weight of 234.02 g/mol. Its IUPAC name is methyl 6-bromo-5-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-fluoropyridine-3-carboxylate
PubChem CID46311203
Molecular FormulaC7H5BrFNO2
Molecular Weight234.02 g/mol
Exact Mass232.95
IUPAC Namemethyl 6-bromo-5-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(Br)c(F)c1
InChIInChI=1S/C7H5BrFNO2/c1-12-7(11)4-2-5(9)6(8)10-3-4/h2-3H,1H3
InChIKeyPXHKAVXJQLVUBI-UHFFFAOYSA-N
XLogP1.77
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.02
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 6-bromo-5-fluoropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 6-bromo-5-fluoropyridine-3-carboxylate (CID 46311203) is methyl 6-bromo-5-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 6-bromo-5-fluoropyridine-3-carboxylate is COC(=O)c1cnc(Br)c(F)c1.
What is the InChIKey of methyl 6-bromo-5-fluoropyridine-3-carboxylate?
The InChIKey is PXHKAVXJQLVUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO2/c1-12-7(11)4-2-5(9)6(8)10-3-4/h2-3H,1H3.
What are the key properties of methyl 6-bromo-5-fluoropyridine-3-carboxylate?
methyl 6-bromo-5-fluoropyridine-3-carboxylate has a molecular weight of 234.02 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-fluoropyridine-3-carboxylate is sourced from PubChem (CID 46311203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).