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

C8H7N3O3 — CID 18741250

IUPAC5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile
SMILESCC(=O)Cn1c(C#N)c[nH]c(=O)c1=O
InChIInChI=1S/C8H7N3O3/c1-5(12)4-11-6(2-9)3-10-7(13)8(11)14/h3H,4H2,1H3,(H,10,13)
InChIKeyRWSUNXRYDMZURJ-UHFFFAOYSA-N
MW193.16 g/mol
LogP-1.00
Rot. Bonds2

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

5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile (PubChem CID 18741250) has the molecular formula C8H7N3O3 and a molecular weight of 193.16 g/mol. Its IUPAC name is 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile.

Molecular Properties

Compound Name5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile
PubChem CID18741250
Molecular FormulaC8H7N3O3
Molecular Weight193.16 g/mol
Exact Mass193.05
IUPAC Name5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile
SMILESCC(=O)Cn1c(C#N)c[nH]c(=O)c1=O
InChIInChI=1S/C8H7N3O3/c1-5(12)4-11-6(2-9)3-10-7(13)8(11)14/h3H,4H2,1H3,(H,10,13)
InChIKeyRWSUNXRYDMZURJ-UHFFFAOYSA-N
XLogP-1.00
TPSA95.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile;phosphoryl trichloride
CID 91093955

Frequently Asked Questions

What is the IUPAC name of 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile?
The IUPAC name of 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile (CID 18741250) is 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile.
What is the SMILES notation for 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile?
The canonical SMILES for 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile is CC(=O)Cn1c(C#N)c[nH]c(=O)c1=O.
What is the InChIKey of 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile?
The InChIKey is RWSUNXRYDMZURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3/c1-5(12)4-11-6(2-9)3-10-7(13)8(11)14/h3H,4H2,1H3,(H,10,13).
What are the key properties of 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile?
5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile has a molecular weight of 193.16 g/mol, XLogP of -1.00, 2 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-carbonitrile is sourced from PubChem (CID 18741250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).