1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile

C9H5N3O3+2 — CID 91827487

IUPAC1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile
SMILESN#CC1=[N+](O)c2ccccc2[N+](=O)C1=O
InChIInChI=1S/C9H5N3O3/c10-5-8-9(13)12(15)7-4-2-1-3-6(7)11(8)14/h1-4,14H/q+2
InChIKeyUURZIMAWNBLLOT-UHFFFAOYSA-N
MW203.16 g/mol
LogP0.63
Rot. Bonds

About 1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile

1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile (PubChem CID 91827487) has the molecular formula C9H5N3O3+2 and a molecular weight of 203.16 g/mol. Its IUPAC name is 1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile.

Molecular Properties

Compound Name1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile
PubChem CID91827487
Molecular FormulaC9H5N3O3+2
Molecular Weight203.16 g/mol
Exact Mass203.03
IUPAC Name1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile
SMILESN#CC1=[N+](O)c2ccccc2[N+](=O)C1=O
InChIInChI=1S/C9H5N3O3/c10-5-8-9(13)12(15)7-4-2-1-3-6(7)11(8)14/h1-4,14H/q+2
InChIKeyUURZIMAWNBLLOT-UHFFFAOYSA-N
XLogP0.63
TPSA84.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile?
The IUPAC name of 1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile (CID 91827487) is 1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile.
What is the SMILES notation for 1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile?
The canonical SMILES for 1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile is N#CC1=[N+](O)c2ccccc2[N+](=O)C1=O.
What is the InChIKey of 1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile?
The InChIKey is UURZIMAWNBLLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O3/c10-5-8-9(13)12(15)7-4-2-1-3-6(7)11(8)14/h1-4,14H/q+2.
What are the key properties of 1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile?
1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile has a molecular weight of 203.16 g/mol, XLogP of 0.63, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,4-dioxoquinoxaline-1,4-diium-2-carbonitrile is sourced from PubChem (CID 91827487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).