2-benzyl-4-nitrobenzotriazole

C13H10N4O2 — CID 51032397

IUPAC2-benzyl-4-nitrobenzotriazole
SMILESO=[N+]([O-])c1cccc2nn(Cc3ccccc3)nc12
InChIInChI=1S/C13H10N4O2/c18-17(19)12-8-4-7-11-13(12)15-16(14-11)9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyFWPGXAULUBVFSA-UHFFFAOYSA-N
MW254.25 g/mol
LogP2.39
Rot. Bonds3

About 2-benzyl-4-nitrobenzotriazole

2-benzyl-4-nitrobenzotriazole (PubChem CID 51032397) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-benzyl-4-nitrobenzotriazole.

Molecular Properties

Compound Name2-benzyl-4-nitrobenzotriazole
PubChem CID51032397
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name2-benzyl-4-nitrobenzotriazole
SMILESO=[N+]([O-])c1cccc2nn(Cc3ccccc3)nc12
InChIInChI=1S/C13H10N4O2/c18-17(19)12-8-4-7-11-13(12)15-16(14-11)9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyFWPGXAULUBVFSA-UHFFFAOYSA-N
XLogP2.39
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.39
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 2-benzyl-4-nitrobenzotriazole?
The IUPAC name of 2-benzyl-4-nitrobenzotriazole (CID 51032397) is 2-benzyl-4-nitrobenzotriazole.
What is the SMILES notation for 2-benzyl-4-nitrobenzotriazole?
The canonical SMILES for 2-benzyl-4-nitrobenzotriazole is O=[N+]([O-])c1cccc2nn(Cc3ccccc3)nc12.
What is the InChIKey of 2-benzyl-4-nitrobenzotriazole?
The InChIKey is FWPGXAULUBVFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c18-17(19)12-8-4-7-11-13(12)15-16(14-11)9-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of 2-benzyl-4-nitrobenzotriazole?
2-benzyl-4-nitrobenzotriazole has a molecular weight of 254.25 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-nitrobenzotriazole is sourced from PubChem (CID 51032397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).