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

C7H5BrFNO2 — CID 21300370

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

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

methyl 5-bromo-6-fluoropyridine-3-carboxylate (PubChem CID 21300370) has the molecular formula C7H5BrFNO2 and a molecular weight of 234.02 g/mol. Its IUPAC name is methyl 5-bromo-6-fluoropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-6-fluoropyridine-3-carboxylate
PubChem CID21300370
Molecular FormulaC7H5BrFNO2
Molecular Weight234.02 g/mol
Exact Mass232.95
IUPAC Namemethyl 5-bromo-6-fluoropyridine-3-carboxylate
SMILESCOC(=O)c1cnc(F)c(Br)c1
InChIInChI=1S/C7H5BrFNO2/c1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3H,1H3
InChIKeyCUUXTVUEKYOYNI-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-6-fluoropyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-6-fluoropyridine-3-carboxylate (CID 21300370) is methyl 5-bromo-6-fluoropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-6-fluoropyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-6-fluoropyridine-3-carboxylate is COC(=O)c1cnc(F)c(Br)c1.
What is the InChIKey of methyl 5-bromo-6-fluoropyridine-3-carboxylate?
The InChIKey is CUUXTVUEKYOYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO2/c1-12-7(11)4-2-5(8)6(9)10-3-4/h2-3H,1H3.
What are the key properties of methyl 5-bromo-6-fluoropyridine-3-carboxylate?
methyl 5-bromo-6-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 5-bromo-6-fluoropyridine-3-carboxylate is sourced from PubChem (CID 21300370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).