(5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate

C11H14N2O3 — CID 58387224

IUPAC(5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate
SMILESCC(=O)OCc1nc(C)c(C(C)=O)nc1C
InChIInChI=1S/C11H14N2O3/c1-6-10(5-16-9(4)15)12-7(2)11(13-6)8(3)14/h5H2,1-4H3
InChIKeyVFMFFFHWMNYAMA-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.36
Rot. Bonds3

About (5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate

(5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate (PubChem CID 58387224) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate
PubChem CID58387224
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate
SMILESCC(=O)OCc1nc(C)c(C(C)=O)nc1C
InChIInChI=1S/C11H14N2O3/c1-6-10(5-16-9(4)15)12-7(2)11(13-6)8(3)14/h5H2,1-4H3
InChIKeyVFMFFFHWMNYAMA-UHFFFAOYSA-N
XLogP1.36
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate?
The IUPAC name of (5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate (CID 58387224) is (5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate.
What is the SMILES notation for (5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate?
The canonical SMILES for (5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate is CC(=O)OCc1nc(C)c(C(C)=O)nc1C.
What is the InChIKey of (5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate?
The InChIKey is VFMFFFHWMNYAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-6-10(5-16-9(4)15)12-7(2)11(13-6)8(3)14/h5H2,1-4H3.
What are the key properties of (5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate?
(5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate has a molecular weight of 222.24 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-3,6-dimethylpyrazin-2-yl)methyl acetate is sourced from PubChem (CID 58387224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).