[5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine

C3H4N8O6 — CID 175426552

IUPAC[5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine
SMILESNNC1([N+](=O)[O-])N=NN=C1C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H4N8O6/c4-6-3(11(16)17)1(5-8-7-3)2(9(12)13)10(14)15/h2,6H,4H2
InChIKeyKDUVYDNFNVOLBL-UHFFFAOYSA-N
MW248.12 g/mol
LogP-1.92
Rot. Bonds5

About [5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine

[5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine (PubChem CID 175426552) has the molecular formula C3H4N8O6 and a molecular weight of 248.12 g/mol. Its IUPAC name is [5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine.

Molecular Properties

Compound Name[5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine
PubChem CID175426552
Molecular FormulaC3H4N8O6
Molecular Weight248.12 g/mol
Exact Mass248.03
IUPAC Name[5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine
SMILESNNC1([N+](=O)[O-])N=NN=C1C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C3H4N8O6/c4-6-3(11(16)17)1(5-8-7-3)2(9(12)13)10(14)15/h2,6H,4H2
InChIKeyKDUVYDNFNVOLBL-UHFFFAOYSA-N
XLogP-1.92
TPSA204.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.12
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 [5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine?
The IUPAC name of [5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine (CID 175426552) is [5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine.
What is the SMILES notation for [5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine?
The canonical SMILES for [5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine is NNC1([N+](=O)[O-])N=NN=C1C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of [5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine?
The InChIKey is KDUVYDNFNVOLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N8O6/c4-6-3(11(16)17)1(5-8-7-3)2(9(12)13)10(14)15/h2,6H,4H2.
What are the key properties of [5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine?
[5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine has a molecular weight of 248.12 g/mol, XLogP of -1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dinitromethyl)-4-nitrotriazol-4-yl]hydrazine is sourced from PubChem (CID 175426552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).