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

C8H7Cl3N3O4P — CID 91093955

IUPAC5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile;phosphoryl trichloride
SMILESCC(=O)Cn1c(C#N)c[nH]c(=O)c1=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C8H7N3O3.Cl3OP/c1-5(12)4-11-6(2-9)3-10-7(13)8(11)14;1-5(2,3)4/h3H,4H2,1H3,(H,10,13);
InChIKeyJDDONJJVQMVNMG-UHFFFAOYSA-N
MW346.49 g/mol
LogP1.81
Rot. Bonds2

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

5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile;phosphoryl trichloride (PubChem CID 91093955) has the molecular formula C8H7Cl3N3O4P and a molecular weight of 346.49 g/mol. Its IUPAC name is 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile;phosphoryl trichloride.

Molecular Properties

Compound Name5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile;phosphoryl trichloride
PubChem CID91093955
Molecular FormulaC8H7Cl3N3O4P
Molecular Weight346.49 g/mol
Exact Mass344.92
IUPAC Name5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile;phosphoryl trichloride
SMILESCC(=O)Cn1c(C#N)c[nH]c(=O)c1=O.O=P(Cl)(Cl)Cl
InChIInChI=1S/C8H7N3O3.Cl3OP/c1-5(12)4-11-6(2-9)3-10-7(13)8(11)14;1-5(2,3)4/h3H,4H2,1H3,(H,10,13);
InChIKeyJDDONJJVQMVNMG-UHFFFAOYSA-N
XLogP1.81
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile
CID 18741250

Frequently Asked Questions

What is the IUPAC name of 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile;phosphoryl trichloride?
The IUPAC name of 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile;phosphoryl trichloride (CID 91093955) is 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile;phosphoryl trichloride.
What is the SMILES notation for 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile;phosphoryl trichloride?
The canonical SMILES for 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile;phosphoryl trichloride is CC(=O)Cn1c(C#N)c[nH]c(=O)c1=O.O=P(Cl)(Cl)Cl.
What is the InChIKey of 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile;phosphoryl trichloride?
The InChIKey is JDDONJJVQMVNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3.Cl3OP/c1-5(12)4-11-6(2-9)3-10-7(13)8(11)14;1-5(2,3)4/h3H,4H2,1H3,(H,10,13);.
What are the key properties of 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile;phosphoryl trichloride?
5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile;phosphoryl trichloride has a molecular weight of 346.49 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dioxo-4-(2-oxopropyl)-1H-pyrazine-3-carbonitrile;phosphoryl trichloride is sourced from PubChem (CID 91093955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).