2-benzyl-5-(3,5-dinitrophenyl)tetrazole

C14H10N6O4 — CID 121406217

IUPAC2-benzyl-5-(3,5-dinitrophenyl)tetrazole
SMILESO=[N+]([O-])c1cc(-c2nnn(Cc3ccccc3)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N6O4/c21-19(22)12-6-11(7-13(8-12)20(23)24)14-15-17-18(16-14)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyAXUHKBGADYDPCO-UHFFFAOYSA-N
MW326.27 g/mol
LogP2.20
Rot. Bonds5

About 2-benzyl-5-(3,5-dinitrophenyl)tetrazole

2-benzyl-5-(3,5-dinitrophenyl)tetrazole (PubChem CID 121406217) has the molecular formula C14H10N6O4 and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-benzyl-5-(3,5-dinitrophenyl)tetrazole.

Molecular Properties

Compound Name2-benzyl-5-(3,5-dinitrophenyl)tetrazole
PubChem CID121406217
Molecular FormulaC14H10N6O4
Molecular Weight326.27 g/mol
Exact Mass326.08
IUPAC Name2-benzyl-5-(3,5-dinitrophenyl)tetrazole
SMILESO=[N+]([O-])c1cc(-c2nnn(Cc3ccccc3)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N6O4/c21-19(22)12-6-11(7-13(8-12)20(23)24)14-15-17-18(16-14)9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyAXUHKBGADYDPCO-UHFFFAOYSA-N
XLogP2.20
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-5-(3,5-dinitrophenyl)tetrazole?
The IUPAC name of 2-benzyl-5-(3,5-dinitrophenyl)tetrazole (CID 121406217) is 2-benzyl-5-(3,5-dinitrophenyl)tetrazole.
What is the SMILES notation for 2-benzyl-5-(3,5-dinitrophenyl)tetrazole?
The canonical SMILES for 2-benzyl-5-(3,5-dinitrophenyl)tetrazole is O=[N+]([O-])c1cc(-c2nnn(Cc3ccccc3)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-benzyl-5-(3,5-dinitrophenyl)tetrazole?
The InChIKey is AXUHKBGADYDPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O4/c21-19(22)12-6-11(7-13(8-12)20(23)24)14-15-17-18(16-14)9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-benzyl-5-(3,5-dinitrophenyl)tetrazole?
2-benzyl-5-(3,5-dinitrophenyl)tetrazole has a molecular weight of 326.27 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(3,5-dinitrophenyl)tetrazole is sourced from PubChem (CID 121406217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).