4-butyl-1H-pyrazine-2,3-dione

C8H12N2O2 — CID 13366347

IUPAC4-butyl-1H-pyrazine-2,3-dione
SMILESCCCCn1cc[nH]c(=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-2-3-5-10-6-4-9-7(11)8(10)12/h4,6H,2-3,5H2,1H3,(H,9,11)
InChIKeyZAOZYIYKOAKHEN-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.34
Rot. Bonds3

About 4-butyl-1H-pyrazine-2,3-dione

4-butyl-1H-pyrazine-2,3-dione (PubChem CID 13366347) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is 4-butyl-1H-pyrazine-2,3-dione.

Molecular Properties

Compound Name4-butyl-1H-pyrazine-2,3-dione
PubChem CID13366347
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Name4-butyl-1H-pyrazine-2,3-dione
SMILESCCCCn1cc[nH]c(=O)c1=O
InChIInChI=1S/C8H12N2O2/c1-2-3-5-10-6-4-9-7(11)8(10)12/h4,6H,2-3,5H2,1H3,(H,9,11)
InChIKeyZAOZYIYKOAKHEN-UHFFFAOYSA-N
XLogP0.34
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-1,2,3,4-tetrahydropyrazine-2,3-dione
CID 13366344
1-Ethyl-1,4-dihydropyrazine-2,3-dione
CID 13366245
1-Isopropyl-1,4-dihydropyrazine-2,3-dione
CID 13366346
4-(2-oxopropyl)-1H-pyrazine-2,3-dione
CID 18741245
4-Butyl-1,3-dihydropyrazin-2-one
CID 54189182
1-Cyclopropyl-1,2,3,4-tetrahydropyrazine-2,3-dione
CID 54412693
4-butyl-2-sulfanylidene-1H-pyrazin-3-one
CID 58111393
4-tert-butyl-1H-pyrazine-2,3-dione
CID 58320684
4-Propan-2-yl-1,2-dihydropyrazin-3-one
CID 58345348
4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione
CID 59125794
1,4-Dihydropyrazine-2,3-dione;ethane
CID 66844377
1-[2-(Dimethylamino)ethyl]-4-methylpyrazine-2,3-dione
CID 89031015

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1H-pyrazine-2,3-dione?
The IUPAC name of 4-butyl-1H-pyrazine-2,3-dione (CID 13366347) is 4-butyl-1H-pyrazine-2,3-dione.
What is the SMILES notation for 4-butyl-1H-pyrazine-2,3-dione?
The canonical SMILES for 4-butyl-1H-pyrazine-2,3-dione is CCCCn1cc[nH]c(=O)c1=O.
What is the InChIKey of 4-butyl-1H-pyrazine-2,3-dione?
The InChIKey is ZAOZYIYKOAKHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-2-3-5-10-6-4-9-7(11)8(10)12/h4,6H,2-3,5H2,1H3,(H,9,11).
What are the key properties of 4-butyl-1H-pyrazine-2,3-dione?
4-butyl-1H-pyrazine-2,3-dione has a molecular weight of 168.20 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1H-pyrazine-2,3-dione is sourced from PubChem (CID 13366347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).