2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile

C9H5N3O2 — CID 5100691

IUPAC2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
SMILESN#Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C9H5N3O2/c10-4-5-1-2-6-7(3-5)12-9(14)8(13)11-6/h1-3H,(H,11,13)(H,12,14)
InChIKeyNBOKWKXETLTPQV-UHFFFAOYSA-N
MW187.16 g/mol
LogP0.09
Rot. Bonds

About 2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile

2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile (PubChem CID 5100691) has the molecular formula C9H5N3O2 and a molecular weight of 187.16 g/mol. Its IUPAC name is 2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
PubChem CID5100691
Molecular FormulaC9H5N3O2
Molecular Weight187.16 g/mol
Exact Mass187.04
IUPAC Name2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
SMILESN#Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1
InChIInChI=1S/C9H5N3O2/c10-4-5-1-2-6-7(3-5)12-9(14)8(13)11-6/h1-3H,(H,11,13)(H,12,14)
InChIKeyNBOKWKXETLTPQV-UHFFFAOYSA-N
XLogP0.09
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
The IUPAC name of 2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile (CID 5100691) is 2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile.
What is the SMILES notation for 2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
The canonical SMILES for 2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile is N#Cc1ccc2[nH]c(=O)c(=O)[nH]c2c1.
What is the InChIKey of 2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
The InChIKey is NBOKWKXETLTPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2/c10-4-5-1-2-6-7(3-5)12-9(14)8(13)11-6/h1-3H,(H,11,13)(H,12,14).
What are the key properties of 2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile has a molecular weight of 187.16 g/mol, XLogP of 0.09, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 5100691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).