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

C9H14N2O2 — CID 13366348

IUPAC4-pentyl-1H-pyrazine-2,3-dione
SMILESCCCCCn1cc[nH]c(=O)c1=O
InChIInChI=1S/C9H14N2O2/c1-2-3-4-6-11-7-5-10-8(12)9(11)13/h5,7H,2-4,6H2,1H3,(H,10,12)
InChIKeyOPUZQYPDCJXBAJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.73
Rot. Bonds4

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

4-pentyl-1H-pyrazine-2,3-dione (PubChem CID 13366348) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-pentyl-1H-pyrazine-2,3-dione.

Molecular Properties

Compound Name4-pentyl-1H-pyrazine-2,3-dione
PubChem CID13366348
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-pentyl-1H-pyrazine-2,3-dione
SMILESCCCCCn1cc[nH]c(=O)c1=O
InChIInChI=1S/C9H14N2O2/c1-2-3-4-6-11-7-5-10-8(12)9(11)13/h5,7H,2-4,6H2,1H3,(H,10,12)
InChIKeyOPUZQYPDCJXBAJ-UHFFFAOYSA-N
XLogP0.73
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
4-tert-butyl-1H-pyrazine-2,3-dione
CID 58320684
4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione
CID 59125794
4-pentyl-2-sulfanylidene-1H-pyrazin-3-one
CID 87187981
4-[2-Oxo-2-(propylamino)ethyl]pyrazine-1-carboxylic acid
CID 91255251
1-Cyclopentyl-1,4-dihydropyrazine-2,3-dione
CID 121199574
1-Cyclobutyl-1,4-dihydropyrazine-2,3-dione
CID 166103316
4-(1-methylcyclopropyl)-1H-pyrazine-2,3-dione
CID 166103681
4-(1-methylcyclobutyl)-1H-pyrazine-2,3-dione
CID 166103906

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-1H-pyrazine-2,3-dione?
The IUPAC name of 4-pentyl-1H-pyrazine-2,3-dione (CID 13366348) is 4-pentyl-1H-pyrazine-2,3-dione.
What is the SMILES notation for 4-pentyl-1H-pyrazine-2,3-dione?
The canonical SMILES for 4-pentyl-1H-pyrazine-2,3-dione is CCCCCn1cc[nH]c(=O)c1=O.
What is the InChIKey of 4-pentyl-1H-pyrazine-2,3-dione?
The InChIKey is OPUZQYPDCJXBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-3-4-6-11-7-5-10-8(12)9(11)13/h5,7H,2-4,6H2,1H3,(H,10,12).
What are the key properties of 4-pentyl-1H-pyrazine-2,3-dione?
4-pentyl-1H-pyrazine-2,3-dione has a molecular weight of 182.22 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-1H-pyrazine-2,3-dione is sourced from PubChem (CID 13366348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).