5-nitro-2-phenylbenzotriazole

C12H8N4O2 — CID 555072

IUPAC5-nitro-2-phenylbenzotriazole
SMILESO=[N+]([O-])c1ccc2nn(-c3ccccc3)nc2c1
InChIInChI=1S/C12H8N4O2/c17-16(18)10-6-7-11-12(8-10)14-15(13-11)9-4-2-1-3-5-9/h1-8H
InChIKeyGYXCDZYHDIYSSY-UHFFFAOYSA-N
MW240.22 g/mol
LogP2.33
Rot. Bonds2

About 5-nitro-2-phenylbenzotriazole

5-nitro-2-phenylbenzotriazole (PubChem CID 555072) has the molecular formula C12H8N4O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 5-nitro-2-phenylbenzotriazole.

Molecular Properties

Compound Name5-nitro-2-phenylbenzotriazole
PubChem CID555072
Molecular FormulaC12H8N4O2
Molecular Weight240.22 g/mol
Exact Mass240.06
IUPAC Name5-nitro-2-phenylbenzotriazole
SMILESO=[N+]([O-])c1ccc2nn(-c3ccccc3)nc2c1
InChIInChI=1S/C12H8N4O2/c17-16(18)10-6-7-11-12(8-10)14-15(13-11)9-4-2-1-3-5-9/h1-8H
InChIKeyGYXCDZYHDIYSSY-UHFFFAOYSA-N
XLogP2.33
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-phenylbenzotriazole?
The IUPAC name of 5-nitro-2-phenylbenzotriazole (CID 555072) is 5-nitro-2-phenylbenzotriazole.
What is the SMILES notation for 5-nitro-2-phenylbenzotriazole?
The canonical SMILES for 5-nitro-2-phenylbenzotriazole is O=[N+]([O-])c1ccc2nn(-c3ccccc3)nc2c1.
What is the InChIKey of 5-nitro-2-phenylbenzotriazole?
The InChIKey is GYXCDZYHDIYSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O2/c17-16(18)10-6-7-11-12(8-10)14-15(13-11)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 5-nitro-2-phenylbenzotriazole?
5-nitro-2-phenylbenzotriazole has a molecular weight of 240.22 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-phenylbenzotriazole is sourced from PubChem (CID 555072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).