2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide

C19H14BrN5O2 — CID 2915045

IUPAC2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide
SMILESO=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C19H14N5O2.BrH/c25-24(26)18-13-11-17(12-14-18)23-21-19(15-7-3-1-4-8-15)20-22(23)16-9-5-2-6-10-16;/h1-14H;1H/q+1;/p-1
InChIKeyYZNTZOVSEPPILK-UHFFFAOYSA-M
MW424.26 g/mol
LogP0.12
Rot. Bonds4

About 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide

2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide (PubChem CID 2915045) has the molecular formula C19H14BrN5O2 and a molecular weight of 424.26 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide
PubChem CID2915045
Molecular FormulaC19H14BrN5O2
Molecular Weight424.26 g/mol
Exact Mass423.03
IUPAC Name2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide
SMILESO=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)cc1.[Br-]
InChIInChI=1S/C19H14N5O2.BrH/c25-24(26)18-13-11-17(12-14-18)23-21-19(15-7-3-1-4-8-15)20-22(23)16-9-5-2-6-10-16;/h1-14H;1H/q+1;/p-1
InChIKeyYZNTZOVSEPPILK-UHFFFAOYSA-M
XLogP0.12
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 50.12
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide?
The IUPAC name of 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide (CID 2915045) is 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide.
What is the SMILES notation for 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide?
The canonical SMILES for 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide is O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)cc1.[Br-].
What is the InChIKey of 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide?
The InChIKey is YZNTZOVSEPPILK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H14N5O2.BrH/c25-24(26)18-13-11-17(12-14-18)23-21-19(15-7-3-1-4-8-15)20-22(23)16-9-5-2-6-10-16;/h1-14H;1H/q+1;/p-1.
What are the key properties of 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide?
2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide has a molecular weight of 424.26 g/mol, XLogP of 0.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-3,5-diphenyltetrazol-2-ium bromide is sourced from PubChem (CID 2915045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).