4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione

C9H12N2O3 — CID 59125794

IUPAC4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione
SMILESCC[C@@H](C(C)=O)n1cc[nH]c(=O)c1=O
InChIInChI=1S/C9H12N2O3/c1-3-7(6(2)12)11-5-4-10-8(13)9(11)14/h4-5,7H,3H2,1-2H3,(H,10,13)/t7-/m0/s1
InChIKeySNJKJEXYJQGAOT-ZETCQYMHSA-N
MW196.21 g/mol
LogP0.08
Rot. Bonds3

About 4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione

4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione (PubChem CID 59125794) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione.

Molecular Properties

Compound Name4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione
PubChem CID59125794
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione
SMILESCC[C@@H](C(C)=O)n1cc[nH]c(=O)c1=O
InChIInChI=1S/C9H12N2O3/c1-3-7(6(2)12)11-5-4-10-8(13)9(11)14/h4-5,7H,3H2,1-2H3,(H,10,13)/t7-/m0/s1
InChIKeySNJKJEXYJQGAOT-ZETCQYMHSA-N
XLogP0.08
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Isopropyl-1,4-dihydropyrazine-2,3-dione
CID 13366346
5-methyl-4-(2-oxopropyl)-1H-pyrazine-2,3-dione
CID 18741244
4-(2-oxopropyl)-1H-pyrazine-2,3-dione
CID 18741245
2-(ethenylamino)-N-[2-oxo-2-(2-oxopropylamino)ethyl]acetamide
CID 132194537
3-Oxo-4-propan-2-yl-1,2-dihydropyrazine-2-carboxamide
CID 137411127
(2S)-N-[(2S)-1-(ethenylamino)-1-oxopropan-2-yl]-2-(propanoylamino)propanamide
CID 146638412
4-butyl-1H-pyrazine-2,3-dione
CID 13366347
4-pentyl-1H-pyrazine-2,3-dione
CID 13366348
2-[acetyl(ethenyl)amino]-N-methylpropanamide
CID 21719896
1-[4-(Ethylamino)pentyl]-4-methylpyrazine-2,3-dione
CID 55156049
1-Methyl-4-[4-(propan-2-ylamino)butyl]pyrazine-2,3-dione
CID 62927193
1-Methyl-4-[2-(pentan-3-ylamino)ethyl]pyrazine-2,3-dione
CID 62927196

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione?
The IUPAC name of 4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione (CID 59125794) is 4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione.
What is the SMILES notation for 4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione?
The canonical SMILES for 4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione is CC[C@@H](C(C)=O)n1cc[nH]c(=O)c1=O.
What is the InChIKey of 4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione?
The InChIKey is SNJKJEXYJQGAOT-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-7(6(2)12)11-5-4-10-8(13)9(11)14/h4-5,7H,3H2,1-2H3,(H,10,13)/t7-/m0/s1.
What are the key properties of 4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione?
4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione has a molecular weight of 196.21 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2-oxopentan-3-yl]-1H-pyrazine-2,3-dione is sourced from PubChem (CID 59125794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).