2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile

C10H6N4O2 — CID 88538737

IUPAC2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile
SMILESN#CN1C(=O)C(=O)N(C#N)C2CC=CC=C21
InChIInChI=1S/C10H6N4O2/c11-5-13-7-3-1-2-4-8(7)14(6-12)10(16)9(13)15/h1-3,8H,4H2
InChIKeyGHGYLQZEPZLWKK-UHFFFAOYSA-N
MW214.18 g/mol
LogP-0.17
Rot. Bonds

About 2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile

2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile (PubChem CID 88538737) has the molecular formula C10H6N4O2 and a molecular weight of 214.18 g/mol. Its IUPAC name is 2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile
PubChem CID88538737
Molecular FormulaC10H6N4O2
Molecular Weight214.18 g/mol
Exact Mass214.05
IUPAC Name2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile
SMILESN#CN1C(=O)C(=O)N(C#N)C2CC=CC=C21
InChIInChI=1S/C10H6N4O2/c11-5-13-7-3-1-2-4-8(7)14(6-12)10(16)9(13)15/h1-3,8H,4H2
InChIKeyGHGYLQZEPZLWKK-UHFFFAOYSA-N
XLogP-0.17
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tetrahydroquinoxaline-2,3-dione
CID 22665425
Diethyltetrahydroquinoxalinedione
CID 129760260
1,4-Diacetyltetrahydroquinoxaline
CID 129796264
4-methyl-8,8a-dihydro-1H-quinoxaline-2,3-dione
CID 54124500
1-Prop-2-enyl-3,4,4a,5-tetrahydroquinoxalin-2-one
CID 70392242
1-Cyclohexa-1,3-dien-1-yl-4-propan-2-ylpiperazin-2-one
CID 134383197
1,4-Di(propan-2-yl)-4a,5-dihydroquinoxaline-2,3-dione
CID 149725856

Frequently Asked Questions

What is the IUPAC name of 2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile?
The IUPAC name of 2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile (CID 88538737) is 2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile.
What is the SMILES notation for 2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile?
The canonical SMILES for 2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile is N#CN1C(=O)C(=O)N(C#N)C2CC=CC=C21.
What is the InChIKey of 2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile?
The InChIKey is GHGYLQZEPZLWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O2/c11-5-13-7-3-1-2-4-8(7)14(6-12)10(16)9(13)15/h1-3,8H,4H2.
What are the key properties of 2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile?
2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile has a molecular weight of 214.18 g/mol, XLogP of -0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxo-4a,5-dihydroquinoxaline-1,4-dicarbonitrile is sourced from PubChem (CID 88538737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).