methyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate

C9H8BrF2N3O2 — CID 86682322

IUPACmethyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CC(F)(F)C2)c(Br)n1
InChIInChI=1S/C9H8BrF2N3O2/c1-17-8(16)5-2-13-7(6(10)14-5)15-3-9(11,12)4-15/h2H,3-4H2,1H3
InChIKeyHZHDDXVHRMJGOX-UHFFFAOYSA-N
MW308.08 g/mol
LogP1.48
Rot. Bonds2

About methyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate

methyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate (PubChem CID 86682322) has the molecular formula C9H8BrF2N3O2 and a molecular weight of 308.08 g/mol. Its IUPAC name is methyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate
PubChem CID86682322
Molecular FormulaC9H8BrF2N3O2
Molecular Weight308.08 g/mol
Exact Mass306.98
IUPAC Namemethyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CC(F)(F)C2)c(Br)n1
InChIInChI=1S/C9H8BrF2N3O2/c1-17-8(16)5-2-13-7(6(10)14-5)15-3-9(11,12)4-15/h2H,3-4H2,1H3
InChIKeyHZHDDXVHRMJGOX-UHFFFAOYSA-N
XLogP1.48
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.08
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate (CID 86682322) is methyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate is COC(=O)c1cnc(N2CC(F)(F)C2)c(Br)n1.
What is the InChIKey of methyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate?
The InChIKey is HZHDDXVHRMJGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2N3O2/c1-17-8(16)5-2-13-7(6(10)14-5)15-3-9(11,12)4-15/h2H,3-4H2,1H3.
What are the key properties of methyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate?
methyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate has a molecular weight of 308.08 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 86682322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).