5-nitro-4-nitrosotriazine

C3HN5O3 — CID 149152085

IUPAC5-nitro-4-nitrosotriazine
SMILESO=Nc1nnncc1[N+](=O)[O-]
InChIInChI=1S/C3HN5O3/c9-6-3-2(8(10)11)1-4-7-5-3/h1H
InChIKeyXASXFTHKYKCKSY-UHFFFAOYSA-N
MW155.07 g/mol
LogP0.18
Rot. Bonds2

About 5-nitro-4-nitrosotriazine

5-nitro-4-nitrosotriazine (PubChem CID 149152085) has the molecular formula C3HN5O3 and a molecular weight of 155.07 g/mol. Its IUPAC name is 5-nitro-4-nitrosotriazine.

Molecular Properties

Compound Name5-nitro-4-nitrosotriazine
PubChem CID149152085
Molecular FormulaC3HN5O3
Molecular Weight155.07 g/mol
Exact Mass155.01
IUPAC Name5-nitro-4-nitrosotriazine
SMILESO=Nc1nnncc1[N+](=O)[O-]
InChIInChI=1S/C3HN5O3/c9-6-3-2(8(10)11)1-4-7-5-3/h1H
InChIKeyXASXFTHKYKCKSY-UHFFFAOYSA-N
XLogP0.18
TPSA111.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.07
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-nitro-4-nitrosotriazine?
The IUPAC name of 5-nitro-4-nitrosotriazine (CID 149152085) is 5-nitro-4-nitrosotriazine.
What is the SMILES notation for 5-nitro-4-nitrosotriazine?
The canonical SMILES for 5-nitro-4-nitrosotriazine is O=Nc1nnncc1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-nitrosotriazine?
The InChIKey is XASXFTHKYKCKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HN5O3/c9-6-3-2(8(10)11)1-4-7-5-3/h1H.
What are the key properties of 5-nitro-4-nitrosotriazine?
5-nitro-4-nitrosotriazine has a molecular weight of 155.07 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-nitrosotriazine is sourced from PubChem (CID 149152085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).