1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one

C11H17ClN2O — CID 139392208

IUPAC1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one
SMILESCCCCn1c(C)c(CC)nc(Cl)c1=O
InChIInChI=1S/C11H17ClN2O/c1-4-6-7-14-8(3)9(5-2)13-10(12)11(14)15/h4-7H2,1-3H3
InChIKeyURBIZBBIUIKQJJ-UHFFFAOYSA-N
MW228.72 g/mol
LogP2.57
Rot. Bonds4

About 1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one

1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one (PubChem CID 139392208) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one.

Molecular Properties

Compound Name1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one
PubChem CID139392208
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one
SMILESCCCCn1c(C)c(CC)nc(Cl)c1=O
InChIInChI=1S/C11H17ClN2O/c1-4-6-7-14-8(3)9(5-2)13-10(12)11(14)15/h4-7H2,1-3H3
InChIKeyURBIZBBIUIKQJJ-UHFFFAOYSA-N
XLogP2.57
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one?
The IUPAC name of 1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one (CID 139392208) is 1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one.
What is the SMILES notation for 1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one?
The canonical SMILES for 1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one is CCCCn1c(C)c(CC)nc(Cl)c1=O.
What is the InChIKey of 1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one?
The InChIKey is URBIZBBIUIKQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-4-6-7-14-8(3)9(5-2)13-10(12)11(14)15/h4-7H2,1-3H3.
What are the key properties of 1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one?
1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one has a molecular weight of 228.72 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-chloro-5-ethyl-6-methylpyrazin-2-one is sourced from PubChem (CID 139392208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).