4-nitrotriazine

C3H2N4O2 — CID 15152501

IUPAC4-nitrotriazine
SMILESO=[N+]([O-])c1ccnnn1
InChIInChI=1S/C3H2N4O2/c8-7(9)3-1-2-4-6-5-3/h1-2H
InChIKeyBOEZNJIRTOCSHQ-UHFFFAOYSA-N
MW126.07 g/mol
LogP-0.22
Rot. Bonds1

About 4-nitrotriazine

4-nitrotriazine (PubChem CID 15152501) has the molecular formula C3H2N4O2 and a molecular weight of 126.07 g/mol. Its IUPAC name is 4-nitrotriazine.

Molecular Properties

Compound Name4-nitrotriazine
PubChem CID15152501
Molecular FormulaC3H2N4O2
Molecular Weight126.07 g/mol
Exact Mass126.02
IUPAC Name4-nitrotriazine
SMILESO=[N+]([O-])c1ccnnn1
InChIInChI=1S/C3H2N4O2/c8-7(9)3-1-2-4-6-5-3/h1-2H
InChIKeyBOEZNJIRTOCSHQ-UHFFFAOYSA-N
XLogP-0.22
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.07
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1,3-Dinitro-1H-pyrazole
CID 23279529
N-fluoronitropyrazole
CID 129859969
Azidotriazine
CID 22560135
3-Nitropyrazol-1-ide
CID 57788215
4-Nitrosotriazine
CID 87261520
Nitroaminotriazine
CID 129771221
Potassium nitropyrazolide
CID 138392530
4,5-Dinitrotriazine
CID 17961207
1-Iodo-3-nitropyrazole
CID 19869226
3-Nitro-1-nitrosopyrazole
CID 126544731
5-Nitro-4-nitrosotriazine
CID 149152085
1-Bromo-5-nitropyrazole
CID 149833571

Frequently Asked Questions

What is the IUPAC name of 4-nitrotriazine?
The IUPAC name of 4-nitrotriazine (CID 15152501) is 4-nitrotriazine.
What is the SMILES notation for 4-nitrotriazine?
The canonical SMILES for 4-nitrotriazine is O=[N+]([O-])c1ccnnn1.
What is the InChIKey of 4-nitrotriazine?
The InChIKey is BOEZNJIRTOCSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N4O2/c8-7(9)3-1-2-4-6-5-3/h1-2H.
What are the key properties of 4-nitrotriazine?
4-nitrotriazine has a molecular weight of 126.07 g/mol, XLogP of -0.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrotriazine is sourced from PubChem (CID 15152501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).