6-(trinitromethyl)-1,3,5-triazine-2,4-diamine

C4H4N8O6 — CID 15184527

IUPAC6-(trinitromethyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C4H4N8O6/c5-2-7-1(8-3(6)9-2)4(10(13)14,11(15)16)12(17)18/h(H4,5,6,7,8,9)
InChIKeyNAOFUFLEMRNOJF-UHFFFAOYSA-N
MW260.13 g/mol
LogP-2.02
Rot. Bonds4

About 6-(trinitromethyl)-1,3,5-triazine-2,4-diamine

6-(trinitromethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 15184527) has the molecular formula C4H4N8O6 and a molecular weight of 260.13 g/mol. Its IUPAC name is 6-(trinitromethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(trinitromethyl)-1,3,5-triazine-2,4-diamine
PubChem CID15184527
Molecular FormulaC4H4N8O6
Molecular Weight260.13 g/mol
Exact Mass260.03
IUPAC Name6-(trinitromethyl)-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C4H4N8O6/c5-2-7-1(8-3(6)9-2)4(10(13)14,11(15)16)12(17)18/h(H4,5,6,7,8,9)
InChIKeyNAOFUFLEMRNOJF-UHFFFAOYSA-N
XLogP-2.02
TPSA220.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.13
LogP ≤ 5-2.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(trinitromethyl)-1,3,5-triazine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(trinitromethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(trinitromethyl)-1,3,5-triazine-2,4-diamine (CID 15184527) is 6-(trinitromethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(trinitromethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(trinitromethyl)-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1.
What is the InChIKey of 6-(trinitromethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is NAOFUFLEMRNOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N8O6/c5-2-7-1(8-3(6)9-2)4(10(13)14,11(15)16)12(17)18/h(H4,5,6,7,8,9).
What are the key properties of 6-(trinitromethyl)-1,3,5-triazine-2,4-diamine?
6-(trinitromethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 260.13 g/mol, XLogP of -2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(trinitromethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 15184527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).