1-(3-methoxypyrazin-2-yl)butane-1,3-dione

C9H10N2O3 — CID 55262325

IUPAC1-(3-methoxypyrazin-2-yl)butane-1,3-dione
SMILESCOc1nccnc1C(=O)CC(C)=O
InChIInChI=1S/C9H10N2O3/c1-6(12)5-7(13)8-9(14-2)11-4-3-10-8/h3-4H,5H2,1-2H3
InChIKeyQCMDXWUZEPOQDI-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.65
Rot. Bonds4

About 1-(3-methoxypyrazin-2-yl)butane-1,3-dione

1-(3-methoxypyrazin-2-yl)butane-1,3-dione (PubChem CID 55262325) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 1-(3-methoxypyrazin-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(3-methoxypyrazin-2-yl)butane-1,3-dione
PubChem CID55262325
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name1-(3-methoxypyrazin-2-yl)butane-1,3-dione
SMILESCOc1nccnc1C(=O)CC(C)=O
InChIInChI=1S/C9H10N2O3/c1-6(12)5-7(13)8-9(14-2)11-4-3-10-8/h3-4H,5H2,1-2H3
InChIKeyQCMDXWUZEPOQDI-UHFFFAOYSA-N
XLogP0.65
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxypyrazin-2-yl)-2-(methylamino)ethanone
CID 116553732
2-(tert-butylamino)-1-(3-methoxypyrazin-2-yl)ethanone
CID 116588838
4-hydroxy-1-(3-methoxypyrazin-2-yl)butan-1-one
CID 106677606
3-methoxypyrazine-2-carboxylic acid
CID 22395692
1-(3-methoxypyrazin-2-yl)-4-methylpentan-1-one
CID 104514881
1-(3-methoxypyrazin-2-yl)octan-1-one
CID 115797152
3-methoxypyrazine-2-carboxamide
CID 12571039
3-amino-1-(3-methoxypyrazin-2-yl)-4,4-dimethylpentan-1-one
CID 116608424
2-(2-chlorophenyl)-1-(3-methoxypyrazin-2-yl)ethanone
CID 113421495
2,2-diethoxy-1-(3-methoxypyrazin-2-yl)ethanone
CID 104515007
(3-methoxypyrazin-2-yl)-(1-methylcyclopropyl)methanone
CID 104515026
2-(3-chlorophenoxy)-1-(3-methoxypyrazin-2-yl)ethanone
CID 105126893

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypyrazin-2-yl)butane-1,3-dione?
The IUPAC name of 1-(3-methoxypyrazin-2-yl)butane-1,3-dione (CID 55262325) is 1-(3-methoxypyrazin-2-yl)butane-1,3-dione.
What is the SMILES notation for 1-(3-methoxypyrazin-2-yl)butane-1,3-dione?
The canonical SMILES for 1-(3-methoxypyrazin-2-yl)butane-1,3-dione is COc1nccnc1C(=O)CC(C)=O.
What is the InChIKey of 1-(3-methoxypyrazin-2-yl)butane-1,3-dione?
The InChIKey is QCMDXWUZEPOQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c1-6(12)5-7(13)8-9(14-2)11-4-3-10-8/h3-4H,5H2,1-2H3.
What are the key properties of 1-(3-methoxypyrazin-2-yl)butane-1,3-dione?
1-(3-methoxypyrazin-2-yl)butane-1,3-dione has a molecular weight of 194.19 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypyrazin-2-yl)butane-1,3-dione is sourced from PubChem (CID 55262325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).