5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde

C8H8N2O4 — CID 18741248

IUPAC5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde
SMILESCC(=O)Cn1c(C=O)c[nH]c(=O)c1=O
InChIInChI=1S/C8H8N2O4/c1-5(12)3-10-6(4-11)2-9-7(13)8(10)14/h2,4H,3H2,1H3,(H,9,13)
InChIKeyKVPJCYREVSXWEA-UHFFFAOYSA-N
MW196.16 g/mol
LogP-1.06
Rot. Bonds3

About 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde

5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde (PubChem CID 18741248) has the molecular formula C8H8N2O4 and a molecular weight of 196.16 g/mol. Its IUPAC name is 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde.

Molecular Properties

Compound Name5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde
PubChem CID18741248
Molecular FormulaC8H8N2O4
Molecular Weight196.16 g/mol
Exact Mass196.05
IUPAC Name5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde
SMILESCC(=O)Cn1c(C=O)c[nH]c(=O)c1=O
InChIInChI=1S/C8H8N2O4/c1-5(12)3-10-6(4-11)2-9-7(13)8(10)14/h2,4H,3H2,1H3,(H,9,13)
InChIKeyKVPJCYREVSXWEA-UHFFFAOYSA-N
XLogP-1.06
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.16
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-4-(2-oxopropyl)-1H-pyrazine-2,3-dione
CID 18741244
1-acetyl-4-formyl-N-methyl-2,3-dihydropyrazine-5-carboxamide
CID 54163101
5-Acetyl-1,4-dihydropyrazine-2,3-dione;ethane
CID 144271406
1,4-dimethyl-N-(2-oxopropyl)-2,3-dihydropyrazine-5-carboxamide
CID 143596116

Frequently Asked Questions

What is the IUPAC name of 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde?
The IUPAC name of 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde (CID 18741248) is 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde.
What is the SMILES notation for 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde?
The canonical SMILES for 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde is CC(=O)Cn1c(C=O)c[nH]c(=O)c1=O.
What is the InChIKey of 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde?
The InChIKey is KVPJCYREVSXWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O4/c1-5(12)3-10-6(4-11)2-9-7(13)8(10)14/h2,4H,3H2,1H3,(H,9,13).
What are the key properties of 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde?
5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde has a molecular weight of 196.16 g/mol, XLogP of -1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbaldehyde is sourced from PubChem (CID 18741248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).