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

C5H2N10O12 — CID 15184528

IUPAC4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine
SMILESNc1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C5H2N10O12/c6-3-8-1(4(10(16)17,11(18)19)12(20)21)7-2(9-3)5(13(22)23,14(24)25)15(26)27/h(H2,6,7,8,9)
InChIKeyLEOKBIGUHMRKJL-UHFFFAOYSA-N
MW394.13 g/mol
LogP-2.67
Rot. Bonds8

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

4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine (PubChem CID 15184528) has the molecular formula C5H2N10O12 and a molecular weight of 394.13 g/mol. Its IUPAC name is 4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine
PubChem CID15184528
Molecular FormulaC5H2N10O12
Molecular Weight394.13 g/mol
Exact Mass393.99
IUPAC Name4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine
SMILESNc1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n1
InChIInChI=1S/C5H2N10O12/c6-3-8-1(4(10(16)17,11(18)19)12(20)21)7-2(9-3)5(13(22)23,14(24)25)15(26)27/h(H2,6,7,8,9)
InChIKeyLEOKBIGUHMRKJL-UHFFFAOYSA-N
XLogP-2.67
TPSA323.53 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.13
LogP ≤ 5-2.67
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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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine (CID 15184528) is 4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine is Nc1nc(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 4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine?
The InChIKey is LEOKBIGUHMRKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N10O12/c6-3-8-1(4(10(16)17,11(18)19)12(20)21)7-2(9-3)5(13(22)23,14(24)25)15(26)27/h(H2,6,7,8,9).
What are the key properties of 4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine?
4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine has a molecular weight of 394.13 g/mol, XLogP of -2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(trinitromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 15184528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).