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

C8H12N8O6 — CID 12062842

IUPAC2-N,2-N,4-N,4-N-tetramethyl-6-(trinitromethyl)-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N(C)C)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C8H12N8O6/c1-12(2)6-9-5(10-7(11-6)13(3)4)8(14(17)18,15(19)20)16(21)22/h1-4H3
InChIKeyGERNAOCHAAHKTG-UHFFFAOYSA-N
MW316.23 g/mol
LogP-1.06
Rot. Bonds6

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

2-N,2-N,4-N,4-N-tetramethyl-6-(trinitromethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 12062842) has the molecular formula C8H12N8O6 and a molecular weight of 316.23 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N-tetramethyl-6-(trinitromethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N-tetramethyl-6-(trinitromethyl)-1,3,5-triazine-2,4-diamine
PubChem CID12062842
Molecular FormulaC8H12N8O6
Molecular Weight316.23 g/mol
Exact Mass316.09
IUPAC Name2-N,2-N,4-N,4-N-tetramethyl-6-(trinitromethyl)-1,3,5-triazine-2,4-diamine
SMILESCN(C)c1nc(N(C)C)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C8H12N8O6/c1-12(2)6-9-5(10-7(11-6)13(3)4)8(14(17)18,15(19)20)16(21)22/h1-4H3
InChIKeyGERNAOCHAAHKTG-UHFFFAOYSA-N
XLogP-1.06
TPSA174.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.23
LogP ≤ 5-1.06
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-Dimethylamino-4-methoxy-6-fluorodinitromethyl-1,3,5-triazine
CID 12064091
N-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine
CID 12062841
2,4-Diamino-6-trinitromethyl-1,3,5-triazine
CID 15184527
2-Dimethylamino-4,6-bis(trinitromethyl)-1,3,5-triazine
CID 15184529
2-Dimethylamino-6-methoxy-4-trinitromethyl-1,3,5-triazine
CID 12062843
2,4-Bis(methylamino)-6-tri-nitromethyl-1,3,5-triazine
CID 12064090
4-Azido-N,N-dimethyl-6-(trinitromethyl)-1,3,5-triazin-2-amine
CID 12190338
4-Azido-2-diethylamino-6-trinitromethyl-1,3,5-triazine
CID 12190339
2-Dimethylamino-4-methoxy-6-dinitromethyl-1,3,5-triazine
CID 125485936
2-Dimethylamino-4-(4'-methylpiperazino)-6-dinitromethyl-1,3,5-triazine
CID 129762545
2-Diethylamino-4,6-bis(dinitromethyl)-1,3,5-triazine
CID 129778039
2-Dimethyl(diethyl)amino-4,6-bis(trinitromethyl)-1,3,5-triazine
CID 129799293

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N,4-N-tetramethyl-6-(trinitromethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N,4-N,4-N-tetramethyl-6-(trinitromethyl)-1,3,5-triazine-2,4-diamine (CID 12062842) is 2-N,2-N,4-N,4-N-tetramethyl-6-(trinitromethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N,4-N,4-N-tetramethyl-6-(trinitromethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N,4-N,4-N-tetramethyl-6-(trinitromethyl)-1,3,5-triazine-2,4-diamine is CN(C)c1nc(N(C)C)nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1.
What is the InChIKey of 2-N,2-N,4-N,4-N-tetramethyl-6-(trinitromethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is GERNAOCHAAHKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N8O6/c1-12(2)6-9-5(10-7(11-6)13(3)4)8(14(17)18,15(19)20)16(21)22/h1-4H3.
What are the key properties of 2-N,2-N,4-N,4-N-tetramethyl-6-(trinitromethyl)-1,3,5-triazine-2,4-diamine?
2-N,2-N,4-N,4-N-tetramethyl-6-(trinitromethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 316.23 g/mol, XLogP of -1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-N,4-N-tetramethyl-6-(trinitromethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 12062842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).