potassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine

C10H14KN5O6 — CID 135078506

IUPACpotassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine
SMILESCC(C)Oc1nc(OC(C)C)nc([C-]([N+](=O)[O-])[N+](=O)[O-])n1.[K+]
InChIInChI=1S/C10H14N5O6.K/c1-5(2)20-9-11-7(8(14(16)17)15(18)19)12-10(13-9)21-6(3)4;/h5-6H,1-4H3;/q-1;+1
InChIKeyYFILNGMYHZGVOP-UHFFFAOYSA-N
MW339.35 g/mol
LogP-2.16
Rot. Bonds7

About potassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine

potassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine (PubChem CID 135078506) has the molecular formula C10H14KN5O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is potassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine.

Molecular Properties

Compound Namepotassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine
PubChem CID135078506
Molecular FormulaC10H14KN5O6
Molecular Weight339.35 g/mol
Exact Mass339.06
IUPAC Namepotassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine
SMILESCC(C)Oc1nc(OC(C)C)nc([C-]([N+](=O)[O-])[N+](=O)[O-])n1.[K+]
InChIInChI=1S/C10H14N5O6.K/c1-5(2)20-9-11-7(8(14(16)17)15(18)19)12-10(13-9)21-6(3)4;/h5-6H,1-4H3;/q-1;+1
InChIKeyYFILNGMYHZGVOP-UHFFFAOYSA-N
XLogP-2.16
TPSA143.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 5-2.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

Potassium 2-(dinitromethyl)-4,6-dimethoxy-1,3,5-triazine
CID 15445407
2,4-Di-i-propoxy-6-dinitromethyl-1,3,5-triazine
CID 129772180
2,4-Di-i-propoxy-6-trinitromethyl-1,3,5-triazine
CID 129772217
Potassium 2-(dinitromethyl)-4,6-dipropoxy-1,3,5-triazine
CID 135078502
Potassium 2,4-dibutoxy-6-(dinitromethyl)-1,3,5-triazine
CID 135078508
2-Isopropoxy-4,6-bis(trinitromethyl)-1,3,5-triazine
CID 155819105
6-Isopropoxy-4-trinitromethyl-2-(2,2,2-trinitroethoxy)-1,3,5-triazine
CID 155819125

Frequently Asked Questions

What is the IUPAC name of potassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine?
The IUPAC name of potassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine (CID 135078506) is potassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine.
What is the SMILES notation for potassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine?
The canonical SMILES for potassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine is CC(C)Oc1nc(OC(C)C)nc([C-]([N+](=O)[O-])[N+](=O)[O-])n1.[K+].
What is the InChIKey of potassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine?
The InChIKey is YFILNGMYHZGVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N5O6.K/c1-5(2)20-9-11-7(8(14(16)17)15(18)19)12-10(13-9)21-6(3)4;/h5-6H,1-4H3;/q-1;+1.
What are the key properties of potassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine?
potassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine has a molecular weight of 339.35 g/mol, XLogP of -2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-(dinitromethyl)-4,6-di(propan-2-yloxy)-1,3,5-triazine is sourced from PubChem (CID 135078506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).