methyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate

C13H10BrFN2O2 — CID 154848544

IUPACmethyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2cc(Br)cnc2F)cc1C
InChIInChI=1S/C13H10BrFN2O2/c1-7-3-11(16-6-10(7)13(18)19-2)9-4-8(14)5-17-12(9)15/h3-6H,1-2H3
InChIKeyJPAXEWRGGLVAFX-UHFFFAOYSA-N
MW325.14 g/mol
LogP3.14
Rot. Bonds2

About methyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate

methyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate (PubChem CID 154848544) has the molecular formula C13H10BrFN2O2 and a molecular weight of 325.14 g/mol. Its IUPAC name is methyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate
PubChem CID154848544
Molecular FormulaC13H10BrFN2O2
Molecular Weight325.14 g/mol
Exact Mass323.99
IUPAC Namemethyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate
SMILESCOC(=O)c1cnc(-c2cc(Br)cnc2F)cc1C
InChIInChI=1S/C13H10BrFN2O2/c1-7-3-11(16-6-10(7)13(18)19-2)9-4-8(14)5-17-12(9)15/h3-6H,1-2H3
InChIKeyJPAXEWRGGLVAFX-UHFFFAOYSA-N
XLogP3.14
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate?
The IUPAC name of methyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate (CID 154848544) is methyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate is COC(=O)c1cnc(-c2cc(Br)cnc2F)cc1C.
What is the InChIKey of methyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate?
The InChIKey is JPAXEWRGGLVAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O2/c1-7-3-11(16-6-10(7)13(18)19-2)9-4-8(14)5-17-12(9)15/h3-6H,1-2H3.
What are the key properties of methyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate?
methyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate has a molecular weight of 325.14 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5-bromo-2-fluoro-3-pyridinyl)-4-methylpyridine-3-carboxylate is sourced from PubChem (CID 154848544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).