5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione

C8H2Cl3N3O4 — CID 10566958

IUPAC5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2c(Cl)c(Cl)c(Cl)c([N+](=O)[O-])c2[nH]c1=O
InChIInChI=1S/C8H2Cl3N3O4/c9-1-2(10)4-5(6(3(1)11)14(17)18)13-8(16)7(15)12-4/h(H,12,15)(H,13,16)
InChIKeyWVHOABKGVYIJPI-UHFFFAOYSA-N
MW310.48 g/mol
LogP2.08
Rot. Bonds1

About 5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione

5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione (PubChem CID 10566958) has the molecular formula C8H2Cl3N3O4 and a molecular weight of 310.48 g/mol. Its IUPAC name is 5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione.

Molecular Properties

Compound Name5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione
PubChem CID10566958
Molecular FormulaC8H2Cl3N3O4
Molecular Weight310.48 g/mol
Exact Mass308.91
IUPAC Name5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione
SMILESO=c1[nH]c2c(Cl)c(Cl)c(Cl)c([N+](=O)[O-])c2[nH]c1=O
InChIInChI=1S/C8H2Cl3N3O4/c9-1-2(10)4-5(6(3(1)11)14(17)18)13-8(16)7(15)12-4/h(H,12,15)(H,13,16)
InChIKeyWVHOABKGVYIJPI-UHFFFAOYSA-N
XLogP2.08
TPSA108.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione?
The IUPAC name of 5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione (CID 10566958) is 5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione.
What is the SMILES notation for 5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione?
The canonical SMILES for 5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione is O=c1[nH]c2c(Cl)c(Cl)c(Cl)c([N+](=O)[O-])c2[nH]c1=O.
What is the InChIKey of 5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione?
The InChIKey is WVHOABKGVYIJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl3N3O4/c9-1-2(10)4-5(6(3(1)11)14(17)18)13-8(16)7(15)12-4/h(H,12,15)(H,13,16).
What are the key properties of 5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione?
5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione has a molecular weight of 310.48 g/mol, XLogP of 2.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trichloro-8-nitro-1,4-dihydroquinoxaline-2,3-dione is sourced from PubChem (CID 10566958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).