6-nitro-3H-1,2,3-benzotriazin-4-one

C7H4N4O3 — CID 135459373

IUPAC6-nitro-3H-1,2,3-benzotriazin-4-one
SMILESO=c1[nH]nnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C7H4N4O3/c12-7-5-3-4(11(13)14)1-2-6(5)8-10-9-7/h1-3H,(H,8,9,12)
InChIKeyHFYBDBPOKYEMJB-UHFFFAOYSA-N
MW192.13 g/mol
LogP0.23
Rot. Bonds1

About 6-nitro-3H-1,2,3-benzotriazin-4-one

6-nitro-3H-1,2,3-benzotriazin-4-one (PubChem CID 135459373) has the molecular formula C7H4N4O3 and a molecular weight of 192.13 g/mol. Its IUPAC name is 6-nitro-3H-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name6-nitro-3H-1,2,3-benzotriazin-4-one
PubChem CID135459373
Molecular FormulaC7H4N4O3
Molecular Weight192.13 g/mol
Exact Mass192.03
IUPAC Name6-nitro-3H-1,2,3-benzotriazin-4-one
SMILESO=c1[nH]nnc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C7H4N4O3/c12-7-5-3-4(11(13)14)1-2-6(5)8-10-9-7/h1-3H,(H,8,9,12)
InChIKeyHFYBDBPOKYEMJB-UHFFFAOYSA-N
XLogP0.23
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.13
LogP ≤ 50.23
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 6-nitro-3H-1,2,3-benzotriazin-4-one?
The IUPAC name of 6-nitro-3H-1,2,3-benzotriazin-4-one (CID 135459373) is 6-nitro-3H-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 6-nitro-3H-1,2,3-benzotriazin-4-one?
The canonical SMILES for 6-nitro-3H-1,2,3-benzotriazin-4-one is O=c1[nH]nnc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-3H-1,2,3-benzotriazin-4-one?
The InChIKey is HFYBDBPOKYEMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N4O3/c12-7-5-3-4(11(13)14)1-2-6(5)8-10-9-7/h1-3H,(H,8,9,12).
What are the key properties of 6-nitro-3H-1,2,3-benzotriazin-4-one?
6-nitro-3H-1,2,3-benzotriazin-4-one has a molecular weight of 192.13 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-3H-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 135459373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).