1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one

C11H16N2O — CID 572706

IUPAC1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one
SMILESCc1cnc(C)c(C(=O)CC(C)C)n1
InChIInChI=1S/C11H16N2O/c1-7(2)5-10(14)11-9(4)12-6-8(3)13-11/h6-7H,5H2,1-4H3
InChIKeyBGXOBLYAFPNZRO-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.32
Rot. Bonds3

About 1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one

1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one (PubChem CID 572706) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one
PubChem CID572706
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one
SMILESCc1cnc(C)c(C(=O)CC(C)C)n1
InChIInChI=1S/C11H16N2O/c1-7(2)5-10(14)11-9(4)12-6-8(3)13-11/h6-7H,5H2,1-4H3
InChIKeyBGXOBLYAFPNZRO-UHFFFAOYSA-N
XLogP2.32
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one?
The IUPAC name of 1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one (CID 572706) is 1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one?
The canonical SMILES for 1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one is Cc1cnc(C)c(C(=O)CC(C)C)n1.
What is the InChIKey of 1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one?
The InChIKey is BGXOBLYAFPNZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-7(2)5-10(14)11-9(4)12-6-8(3)13-11/h6-7H,5H2,1-4H3.
What are the key properties of 1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one?
1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dimethylpyrazin-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 572706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).