4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one

C12H13N2O+ — CID 11312046

IUPAC4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one
SMILESCc1c[n+](Cc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C12H12N2O/c1-10-7-14(9-12(15)13-10)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/p+1
InChIKeyVAKFPUXKWPDBAN-UHFFFAOYSA-O
MW201.25 g/mol
LogP1.02
Rot. Bonds2

About 4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one

4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one (PubChem CID 11312046) has the molecular formula C12H13N2O+ and a molecular weight of 201.25 g/mol. Its IUPAC name is 4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one.

Molecular Properties

Compound Name4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one
PubChem CID11312046
Molecular FormulaC12H13N2O+
Molecular Weight201.25 g/mol
Exact Mass201.10
IUPAC Name4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one
SMILESCc1c[n+](Cc2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C12H12N2O/c1-10-7-14(9-12(15)13-10)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/p+1
InChIKeyVAKFPUXKWPDBAN-UHFFFAOYSA-O
XLogP1.02
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-Phenylpyrimidin-2-ol
CID 599076
5,6-Diphenylpyrazin-2-ol
CID 619180
5-phenyl-1H-pyrazin-2-one
CID 599037
N-[(E)-1,2-diphenylethenyl]acetamide
CID 42628257
N-methyl-N-(1-phenylethenyl)acetamide
CID 12527663
N-(2-methyl-1-phenylprop-1-enyl)acetamide
CID 2825195
5-(4-acetamidophenyl)-2(1H)-pyrazinone
CID 6917909
Acetamide, N-[(1Z)-1-phenyl-1-propenyl]-
CID 11412668
N-[(Z)-1-phenylbut-1-enyl]acetamide
CID 12173506
N-[(E)-3-methyl-1-phenylbut-1-enyl]acetamide
CID 12189655
1-benzyl-3,5-dichloro-6-methylpyrazin-2(1H)-one
CID 15424151
5-Amino-1-benzyl-1,2-dihydropyridin-2-one
CID 11593634

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one?
The IUPAC name of 4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one (CID 11312046) is 4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one.
What is the SMILES notation for 4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one?
The canonical SMILES for 4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one is Cc1c[n+](Cc2ccccc2)cc(=O)[nH]1.
What is the InChIKey of 4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one?
The InChIKey is VAKFPUXKWPDBAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N2O/c1-10-7-14(9-12(15)13-10)8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3/p+1.
What are the key properties of 4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one?
4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one has a molecular weight of 201.25 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-6-methyl-1H-pyrazin-4-ium-2-one is sourced from PubChem (CID 11312046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).