5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione

C11H9N3O4 — CID 10705621

IUPAC5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc3c(c([N+](=O)[O-])c2[nH]c1=O)CCC3
InChIInChI=1S/C11H9N3O4/c15-10-11(16)13-8-7(12-10)4-5-2-1-3-6(5)9(8)14(17)18/h4H,1-3H2,(H,12,15)(H,13,16)
InChIKeyPGGMADFPEZJSMA-UHFFFAOYSA-N
MW247.21 g/mol
LogP0.61
Rot. Bonds1

About 5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione

5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione (PubChem CID 10705621) has the molecular formula C11H9N3O4 and a molecular weight of 247.21 g/mol. Its IUPAC name is 5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione.

Molecular Properties

Compound Name5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione
PubChem CID10705621
Molecular FormulaC11H9N3O4
Molecular Weight247.21 g/mol
Exact Mass247.06
IUPAC Name5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione
SMILESO=c1[nH]c2cc3c(c([N+](=O)[O-])c2[nH]c1=O)CCC3
InChIInChI=1S/C11H9N3O4/c15-10-11(16)13-8-7(12-10)4-5-2-1-3-6(5)9(8)14(17)18/h4H,1-3H2,(H,12,15)(H,13,16)
InChIKeyPGGMADFPEZJSMA-UHFFFAOYSA-N
XLogP0.61
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.21
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione?
The IUPAC name of 5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione (CID 10705621) is 5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione.
What is the SMILES notation for 5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione?
The canonical SMILES for 5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione is O=c1[nH]c2cc3c(c([N+](=O)[O-])c2[nH]c1=O)CCC3.
What is the InChIKey of 5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione?
The InChIKey is PGGMADFPEZJSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O4/c15-10-11(16)13-8-7(12-10)4-5-2-1-3-6(5)9(8)14(17)18/h4H,1-3H2,(H,12,15)(H,13,16).
What are the key properties of 5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione?
5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione has a molecular weight of 247.21 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4,6,7,8-tetrahydro-1H-cyclopenta[g]quinoxaline-2,3-dione is sourced from PubChem (CID 10705621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).