1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione

C10H8N4O6 — CID 3097087

IUPAC1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione
SMILESCn1c(=O)c(=O)n(C)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIInChI=1S/C10H8N4O6/c1-11-5-3-7(13(17)18)8(14(19)20)4-6(5)12(2)10(16)9(11)15/h3-4H,1-2H3
InChIKeyXZBDEHJCCUXVEA-UHFFFAOYSA-N
MW280.20 g/mol
LogP0.05
Rot. Bonds2

About 1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione

1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione (PubChem CID 3097087) has the molecular formula C10H8N4O6 and a molecular weight of 280.20 g/mol. Its IUPAC name is 1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione.

Molecular Properties

Compound Name1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione
PubChem CID3097087
Molecular FormulaC10H8N4O6
Molecular Weight280.20 g/mol
Exact Mass280.04
IUPAC Name1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione
SMILESCn1c(=O)c(=O)n(C)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIInChI=1S/C10H8N4O6/c1-11-5-3-7(13(17)18)8(14(19)20)4-6(5)12(2)10(16)9(11)15/h3-4H,1-2H3
InChIKeyXZBDEHJCCUXVEA-UHFFFAOYSA-N
XLogP0.05
TPSA130.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione?
The IUPAC name of 1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione (CID 3097087) is 1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione.
What is the SMILES notation for 1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione?
The canonical SMILES for 1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione is Cn1c(=O)c(=O)n(C)c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21.
What is the InChIKey of 1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione?
The InChIKey is XZBDEHJCCUXVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O6/c1-11-5-3-7(13(17)18)8(14(19)20)4-6(5)12(2)10(16)9(11)15/h3-4H,1-2H3.
What are the key properties of 1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione?
1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione has a molecular weight of 280.20 g/mol, XLogP of 0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-6,7-dinitroquinoxaline-2,3-dione is sourced from PubChem (CID 3097087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).