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

C9H4N4O4 — CID 3721046

IUPAC7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
SMILESN#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)
InChIKeyRPXVIAFEQBNEAX-UHFFFAOYSA-N
MW232.16 g/mol
LogP-0.00
Rot. Bonds1

About 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile

7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile (PubChem CID 3721046) has the molecular formula C9H4N4O4 and a molecular weight of 232.16 g/mol. Its IUPAC name is 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile.

Molecular Properties

Compound Name7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
PubChem CID3721046
Molecular FormulaC9H4N4O4
Molecular Weight232.16 g/mol
Exact Mass232.02
IUPAC Name7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile
SMILESN#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-]
InChIInChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15)
InChIKeyRPXVIAFEQBNEAX-UHFFFAOYSA-N
XLogP-0.00
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
The IUPAC name of 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile (CID 3721046) is 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile.
What is the SMILES notation for 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
The canonical SMILES for 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile is N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-].
What is the InChIKey of 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
The InChIKey is RPXVIAFEQBNEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H,(H,11,14)(H,12,15).
What are the key properties of 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile?
7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile has a molecular weight of 232.16 g/mol, XLogP of -0.00, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-2,3-dioxo-1,4-dihydroquinoxaline-6-carbonitrile is sourced from PubChem (CID 3721046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).