1,3,4,5-tetranitropyrazole

C3N6O8 — CID 91259665

IUPAC1,3,4,5-tetranitropyrazole
SMILESO=[N+]([O-])c1nn([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C3N6O8/c10-6(11)1-2(7(12)13)4-5(9(16)17)3(1)8(14)15
InChIKeyMJEFDGFOWLQFGH-UHFFFAOYSA-N
MW248.07 g/mol
LogP-0.35
Rot. Bonds4

About 1,3,4,5-tetranitropyrazole

1,3,4,5-tetranitropyrazole (PubChem CID 91259665) has the molecular formula C3N6O8 and a molecular weight of 248.07 g/mol. Its IUPAC name is 1,3,4,5-tetranitropyrazole.

Molecular Properties

Compound Name1,3,4,5-tetranitropyrazole
PubChem CID91259665
Molecular FormulaC3N6O8
Molecular Weight248.07 g/mol
Exact Mass247.98
IUPAC Name1,3,4,5-tetranitropyrazole
SMILESO=[N+]([O-])c1nn([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C3N6O8/c10-6(11)1-2(7(12)13)4-5(9(16)17)3(1)8(14)15
InChIKeyMJEFDGFOWLQFGH-UHFFFAOYSA-N
XLogP-0.35
TPSA190.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.07
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5-tetranitropyrazole?
The IUPAC name of 1,3,4,5-tetranitropyrazole (CID 91259665) is 1,3,4,5-tetranitropyrazole.
What is the SMILES notation for 1,3,4,5-tetranitropyrazole?
The canonical SMILES for 1,3,4,5-tetranitropyrazole is O=[N+]([O-])c1nn([N+](=O)[O-])c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1,3,4,5-tetranitropyrazole?
The InChIKey is MJEFDGFOWLQFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3N6O8/c10-6(11)1-2(7(12)13)4-5(9(16)17)3(1)8(14)15.
What are the key properties of 1,3,4,5-tetranitropyrazole?
1,3,4,5-tetranitropyrazole has a molecular weight of 248.07 g/mol, XLogP of -0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetranitropyrazole is sourced from PubChem (CID 91259665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).