N-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine

C6H4N10O12 — CID 12062841

IUPACN-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine
SMILESCNc1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C6H4N10O12/c1-7-4-9-2(5(11(17)18,12(19)20)13(21)22)8-3(10-4)6(14(23)24,15(25)26)16(27)28/h1H3,(H,7,8,9,10)
InChIKeyDPDYCCSKMMNUSF-UHFFFAOYSA-N
MW408.16 g/mol
LogP-2.21
Rot. Bonds9

About N-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine

N-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine (PubChem CID 12062841) has the molecular formula C6H4N10O12 and a molecular weight of 408.16 g/mol. Its IUPAC name is N-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine
PubChem CID12062841
Molecular FormulaC6H4N10O12
Molecular Weight408.16 g/mol
Exact Mass408.00
IUPAC NameN-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine
SMILESCNc1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C6H4N10O12/c1-7-4-9-2(5(11(17)18,12(19)20)13(21)22)8-3(10-4)6(14(23)24,15(25)26)16(27)28/h1H3,(H,7,8,9,10)
InChIKeyDPDYCCSKMMNUSF-UHFFFAOYSA-N
XLogP-2.21
TPSA309.54 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.16
LogP ≤ 5-2.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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-Amino-4,6-bis(trinitromethyl)-1,3,5-triazine
CID 15184528
2,4-Diamino-6-trinitromethyl-1,3,5-triazine
CID 15184527
2-Dimethylamino-4,6-bis(trinitromethyl)-1,3,5-triazine
CID 15184529
2,4-Bis(dimethylamino)-6-trinitromethyl-1,3,5-triazine
CID 12062842
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
2-Diethylamino-4,6-bis(dinitromethyl)-1,3,5-triazine
CID 129778039
2-Amino-4,6-bis{nitromethyl}-1,3,5-triazine
CID 71671860

Frequently Asked Questions

What is the IUPAC name of N-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of N-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine (CID 12062841) is N-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine is CNc1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1.
What is the InChIKey of N-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine?
The InChIKey is DPDYCCSKMMNUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N10O12/c1-7-4-9-2(5(11(17)18,12(19)20)13(21)22)8-3(10-4)6(14(23)24,15(25)26)16(27)28/h1H3,(H,7,8,9,10).
What are the key properties of N-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine?
N-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine has a molecular weight of 408.16 g/mol, XLogP of -2.21, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 12062841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).