7-nitro-1,2,4-benzotriazine

C7H4N4O2 — CID 56997550

IUPAC7-nitro-1,2,4-benzotriazine
SMILESO=[N+]([O-])c1ccc2ncnnc2c1
InChIInChI=1S/C7H4N4O2/c12-11(13)5-1-2-6-7(3-5)10-9-4-8-6/h1-4H
InChIKeyCOKCGHOOEMAABP-UHFFFAOYSA-N
MW176.14 g/mol
LogP0.93
Rot. Bonds1

About 7-nitro-1,2,4-benzotriazine

7-nitro-1,2,4-benzotriazine (PubChem CID 56997550) has the molecular formula C7H4N4O2 and a molecular weight of 176.14 g/mol. Its IUPAC name is 7-nitro-1,2,4-benzotriazine.

Molecular Properties

Compound Name7-nitro-1,2,4-benzotriazine
PubChem CID56997550
Molecular FormulaC7H4N4O2
Molecular Weight176.14 g/mol
Exact Mass176.03
IUPAC Name7-nitro-1,2,4-benzotriazine
SMILESO=[N+]([O-])c1ccc2ncnnc2c1
InChIInChI=1S/C7H4N4O2/c12-11(13)5-1-2-6-7(3-5)10-9-4-8-6/h1-4H
InChIKeyCOKCGHOOEMAABP-UHFFFAOYSA-N
XLogP0.93
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.14
LogP ≤ 50.93
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'}

Analyze 7-nitro-1,2,4-benzotriazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-nitro-1,2,4-benzotriazine?
The IUPAC name of 7-nitro-1,2,4-benzotriazine (CID 56997550) is 7-nitro-1,2,4-benzotriazine.
What is the SMILES notation for 7-nitro-1,2,4-benzotriazine?
The canonical SMILES for 7-nitro-1,2,4-benzotriazine is O=[N+]([O-])c1ccc2ncnnc2c1.
What is the InChIKey of 7-nitro-1,2,4-benzotriazine?
The InChIKey is COKCGHOOEMAABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O2/c12-11(13)5-1-2-6-7(3-5)10-9-4-8-6/h1-4H.
What are the key properties of 7-nitro-1,2,4-benzotriazine?
7-nitro-1,2,4-benzotriazine has a molecular weight of 176.14 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1,2,4-benzotriazine is sourced from PubChem (CID 56997550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).