potassium 3,5-dinitrotriazole-4-carboxylate

C3KN5O6 — CID 87946922

IUPACpotassium 3,5-dinitrotriazole-4-carboxylate
SMILESO=C([O-])c1c([N+](=O)[O-])nnn1[N+](=O)[O-].[K+]
InChIInChI=1S/C3HN5O6.K/c9-3(10)1-2(7(11)12)4-5-6(1)8(13)14;/h(H,9,10);/q;+1/p-1
InChIKeyGFWOKHXMDACHFX-UHFFFAOYSA-M
MW241.16 g/mol
LogP-5.41
Rot. Bonds3

About potassium 3,5-dinitrotriazole-4-carboxylate

potassium 3,5-dinitrotriazole-4-carboxylate (PubChem CID 87946922) has the molecular formula C3KN5O6 and a molecular weight of 241.16 g/mol. Its IUPAC name is potassium 3,5-dinitrotriazole-4-carboxylate.

Molecular Properties

Compound Namepotassium 3,5-dinitrotriazole-4-carboxylate
PubChem CID87946922
Molecular FormulaC3KN5O6
Molecular Weight241.16 g/mol
Exact Mass240.95
IUPAC Namepotassium 3,5-dinitrotriazole-4-carboxylate
SMILESO=C([O-])c1c([N+](=O)[O-])nnn1[N+](=O)[O-].[K+]
InChIInChI=1S/C3HN5O6.K/c9-3(10)1-2(7(11)12)4-5-6(1)8(13)14;/h(H,9,10);/q;+1/p-1
InChIKeyGFWOKHXMDACHFX-UHFFFAOYSA-M
XLogP-5.41
TPSA157.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 5-5.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-nitro-3-propan-2-ylpyrazole-5-carboxylate
CID 7174458
2-(4,5-dinitroimidazol-1-yl)acetate
CID 7066809
oxalate nitrate
CID 22623470
1-nitrobenzotriazole;silver
CID 88789860
azanium 1-nitramidotetrazole-5-carboxylate
CID 162335600
1-chloro-5-nitrotetrazole
CID 69030481
1-methyl-3-(2-methylpropyl)-4-nitropyrazole-5-carboxylate
CID 7174454
1-methyl-5-(2-methylpropyl)-4-nitrotriazole
CID 69382545
dipotassium;barium(2+);carbonate;dinitrate
CID 174817576
3-(4-bromo-3-nitropyrazol-1-yl)propanamide
CID 47350149
silver 2,4,6-trinitropyridine-3-carboxylate
CID 175355231
1-ethyl-4-nitro-5-(trifluoromethyl)triazole
CID 69385620

Frequently Asked Questions

What is the IUPAC name of potassium 3,5-dinitrotriazole-4-carboxylate?
The IUPAC name of potassium 3,5-dinitrotriazole-4-carboxylate (CID 87946922) is potassium 3,5-dinitrotriazole-4-carboxylate.
What is the SMILES notation for potassium 3,5-dinitrotriazole-4-carboxylate?
The canonical SMILES for potassium 3,5-dinitrotriazole-4-carboxylate is O=C([O-])c1c([N+](=O)[O-])nnn1[N+](=O)[O-].[K+].
What is the InChIKey of potassium 3,5-dinitrotriazole-4-carboxylate?
The InChIKey is GFWOKHXMDACHFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C3HN5O6.K/c9-3(10)1-2(7(11)12)4-5-6(1)8(13)14;/h(H,9,10);/q;+1/p-1.
What are the key properties of potassium 3,5-dinitrotriazole-4-carboxylate?
potassium 3,5-dinitrotriazole-4-carboxylate has a molecular weight of 241.16 g/mol, XLogP of -5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,5-dinitrotriazole-4-carboxylate is sourced from PubChem (CID 87946922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).