7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine

C7H5N5O3 — CID 610127

IUPAC7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
SMILESNc1nc2ccc([N+](=O)[O-])cc2[n+]([O-])n1
InChIInChI=1S/C7H5N5O3/c8-7-9-5-2-1-4(12(14)15)3-6(5)11(13)10-7/h1-3H,(H2,8,9,10)
InChIKeyPHHMEVWJJAMNFZ-UHFFFAOYSA-N
MW207.15 g/mol
LogP-0.25
Rot. Bonds1

About 7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine

7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine (PubChem CID 610127) has the molecular formula C7H5N5O3 and a molecular weight of 207.15 g/mol. Its IUPAC name is 7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine.

Molecular Properties

Compound Name7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
PubChem CID610127
Molecular FormulaC7H5N5O3
Molecular Weight207.15 g/mol
Exact Mass207.04
IUPAC Name7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine
SMILESNc1nc2ccc([N+](=O)[O-])cc2[n+]([O-])n1
InChIInChI=1S/C7H5N5O3/c8-7-9-5-2-1-4(12(14)15)3-6(5)11(13)10-7/h1-3H,(H2,8,9,10)
InChIKeyPHHMEVWJJAMNFZ-UHFFFAOYSA-N
XLogP-0.25
TPSA121.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The IUPAC name of 7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine (CID 610127) is 7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine.
What is the SMILES notation for 7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The canonical SMILES for 7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine is Nc1nc2ccc([N+](=O)[O-])cc2[n+]([O-])n1.
What is the InChIKey of 7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
The InChIKey is PHHMEVWJJAMNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N5O3/c8-7-9-5-2-1-4(12(14)15)3-6(5)11(13)10-7/h1-3H,(H2,8,9,10).
What are the key properties of 7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine?
7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine has a molecular weight of 207.15 g/mol, XLogP of -0.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-1-oxido-1,2,4-benzotriazin-1-ium-3-amine is sourced from PubChem (CID 610127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).