2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile

C10H7N3O2 — CID 19827841

IUPAC2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile
SMILESN#CCn1c(=O)c(=O)[nH]c2ccccc21
InChIInChI=1S/C10H7N3O2/c11-5-6-13-8-4-2-1-3-7(8)12-9(14)10(13)15/h1-4H,6H2,(H,12,14)
InChIKeyZQWYNASAHYYLHL-UHFFFAOYSA-N
MW201.18 g/mol
LogP0.21
Rot. Bonds1

About 2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile

2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile (PubChem CID 19827841) has the molecular formula C10H7N3O2 and a molecular weight of 201.18 g/mol. Its IUPAC name is 2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile
PubChem CID19827841
Molecular FormulaC10H7N3O2
Molecular Weight201.18 g/mol
Exact Mass201.05
IUPAC Name2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile
SMILESN#CCn1c(=O)c(=O)[nH]c2ccccc21
InChIInChI=1S/C10H7N3O2/c11-5-6-13-8-4-2-1-3-7(8)12-9(14)10(13)15/h1-4H,6H2,(H,12,14)
InChIKeyZQWYNASAHYYLHL-UHFFFAOYSA-N
XLogP0.21
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile?
The IUPAC name of 2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile (CID 19827841) is 2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile?
The canonical SMILES for 2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile is N#CCn1c(=O)c(=O)[nH]c2ccccc21.
What is the InChIKey of 2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile?
The InChIKey is ZQWYNASAHYYLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O2/c11-5-6-13-8-4-2-1-3-7(8)12-9(14)10(13)15/h1-4H,6H2,(H,12,14).
What are the key properties of 2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile?
2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile has a molecular weight of 201.18 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dioxo-4H-quinoxalin-1-yl)acetonitrile is sourced from PubChem (CID 19827841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).