2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione

C9H5N5O6 — CID 12569281

IUPAC2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(=O)[nH]1
InChIInChI=1S/C9H5N5O6/c15-8-4-10-12(9(16)11-8)5-1-6(13(17)18)3-7(2-5)14(19)20/h1-4H,(H,11,15,16)
InChIKeyXASYGZUPLWQLIT-UHFFFAOYSA-N
MW279.17 g/mol
LogP-0.26
Rot. Bonds3

About 2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione

2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione (PubChem CID 12569281) has the molecular formula C9H5N5O6 and a molecular weight of 279.17 g/mol. Its IUPAC name is 2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione
PubChem CID12569281
Molecular FormulaC9H5N5O6
Molecular Weight279.17 g/mol
Exact Mass279.02
IUPAC Name2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione
SMILESO=c1cnn(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(=O)[nH]1
InChIInChI=1S/C9H5N5O6/c15-8-4-10-12(9(16)11-8)5-1-6(13(17)18)3-7(2-5)14(19)20/h1-4H,(H,11,15,16)
InChIKeyXASYGZUPLWQLIT-UHFFFAOYSA-N
XLogP-0.26
TPSA154.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 5-0.26
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 2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione (CID 12569281) is 2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione is O=c1cnn(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(=O)[nH]1.
What is the InChIKey of 2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione?
The InChIKey is XASYGZUPLWQLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N5O6/c15-8-4-10-12(9(16)11-8)5-1-6(13(17)18)3-7(2-5)14(19)20/h1-4H,(H,11,15,16).
What are the key properties of 2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione?
2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione has a molecular weight of 279.17 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dinitrophenyl)-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 12569281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).