3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one

C9H14N2O — CID 122543539

IUPAC3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one
SMILESCc1[nH]c(=O)c(C)nc1C(C)C
InChIInChI=1S/C9H14N2O/c1-5(2)8-6(3)11-9(12)7(4)10-8/h5H,1-4H3,(H,11,12)
InChIKeySUOXYPHWLBENCD-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.51
Rot. Bonds1

About 3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one

3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one (PubChem CID 122543539) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one.

Molecular Properties

Compound Name3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one
PubChem CID122543539
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one
SMILESCc1[nH]c(=O)c(C)nc1C(C)C
InChIInChI=1S/C9H14N2O/c1-5(2)8-6(3)11-9(12)7(4)10-8/h5H,1-4H3,(H,11,12)
InChIKeySUOXYPHWLBENCD-UHFFFAOYSA-N
XLogP1.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one?
The IUPAC name of 3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one (CID 122543539) is 3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one.
What is the SMILES notation for 3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one?
The canonical SMILES for 3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one is Cc1[nH]c(=O)c(C)nc1C(C)C.
What is the InChIKey of 3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one?
The InChIKey is SUOXYPHWLBENCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-5(2)8-6(3)11-9(12)7(4)10-8/h5H,1-4H3,(H,11,12).
What are the key properties of 3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one?
3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-5-propan-2-yl-1H-pyrazin-2-one is sourced from PubChem (CID 122543539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).