3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one

C12H20N2O — CID 139474849

IUPAC3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one
SMILESCC(C)c1cn(C)c(=O)c(C(C)(C)C)n1
InChIInChI=1S/C12H20N2O/c1-8(2)9-7-14(6)11(15)10(13-9)12(3,4)5/h7-8H,1-6H3
InChIKeyFYCQLLJPYICSBU-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.20
Rot. Bonds1

About 3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one

3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one (PubChem CID 139474849) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one
PubChem CID139474849
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one
SMILESCC(C)c1cn(C)c(=O)c(C(C)(C)C)n1
InChIInChI=1S/C12H20N2O/c1-8(2)9-7-14(6)11(15)10(13-9)12(3,4)5/h7-8H,1-6H3
InChIKeyFYCQLLJPYICSBU-UHFFFAOYSA-N
XLogP2.20
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one?
The IUPAC name of 3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one (CID 139474849) is 3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one.
What is the SMILES notation for 3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one?
The canonical SMILES for 3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one is CC(C)c1cn(C)c(=O)c(C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one?
The InChIKey is FYCQLLJPYICSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-8(2)9-7-14(6)11(15)10(13-9)12(3,4)5/h7-8H,1-6H3.
What are the key properties of 3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one?
3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-5-propan-2-ylpyrazin-2-one is sourced from PubChem (CID 139474849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).