7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

C9H4N6O5 — CID 10378701

IUPAC7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2n2cnnc12
InChIInChI=1S/C9H4N6O5/c16-9-8-12-10-3-13(8)5-2-7(15(19)20)6(14(17)18)1-4(5)11-9/h1-3H,(H,11,16)
InChIKeyPPJIVCMFCYPTGX-UHFFFAOYSA-N
MW276.17 g/mol
LogP0.39
Rot. Bonds2

About 7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one

7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (PubChem CID 10378701) has the molecular formula C9H4N6O5 and a molecular weight of 276.17 g/mol. Its IUPAC name is 7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.

Molecular Properties

Compound Name7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
PubChem CID10378701
Molecular FormulaC9H4N6O5
Molecular Weight276.17 g/mol
Exact Mass276.02
IUPAC Name7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2n2cnnc12
InChIInChI=1S/C9H4N6O5/c16-9-8-12-10-3-13(8)5-2-7(15(19)20)6(14(17)18)1-4(5)11-9/h1-3H,(H,11,16)
InChIKeyPPJIVCMFCYPTGX-UHFFFAOYSA-N
XLogP0.39
TPSA149.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The IUPAC name of 7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one (CID 10378701) is 7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one.
What is the SMILES notation for 7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The canonical SMILES for 7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2n2cnnc12.
What is the InChIKey of 7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
The InChIKey is PPJIVCMFCYPTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N6O5/c16-9-8-12-10-3-13(8)5-2-7(15(19)20)6(14(17)18)1-4(5)11-9/h1-3H,(H,11,16).
What are the key properties of 7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one?
7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one has a molecular weight of 276.17 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dinitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one is sourced from PubChem (CID 10378701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).