5-(2,4-dinitrophenoxy)-1-phenyltetrazole

C13H8N6O5 — CID 91710345

IUPAC5-(2,4-dinitrophenoxy)-1-phenyltetrazole
SMILESO=[N+]([O-])c1ccc(Oc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N6O5/c20-18(21)10-6-7-12(11(8-10)19(22)23)24-13-14-15-16-17(13)9-4-2-1-3-5-9/h1-8H
InChIKeyFJMSPTWVWQJEIR-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.27
Rot. Bonds5

About 5-(2,4-dinitrophenoxy)-1-phenyltetrazole

5-(2,4-dinitrophenoxy)-1-phenyltetrazole (PubChem CID 91710345) has the molecular formula C13H8N6O5 and a molecular weight of 328.24 g/mol. Its IUPAC name is 5-(2,4-dinitrophenoxy)-1-phenyltetrazole.

Molecular Properties

Compound Name5-(2,4-dinitrophenoxy)-1-phenyltetrazole
PubChem CID91710345
Molecular FormulaC13H8N6O5
Molecular Weight328.24 g/mol
Exact Mass328.06
IUPAC Name5-(2,4-dinitrophenoxy)-1-phenyltetrazole
SMILESO=[N+]([O-])c1ccc(Oc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8N6O5/c20-18(21)10-6-7-12(11(8-10)19(22)23)24-13-14-15-16-17(13)9-4-2-1-3-5-9/h1-8H
InChIKeyFJMSPTWVWQJEIR-UHFFFAOYSA-N
XLogP2.27
TPSA139.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-(2,4-dinitrophenoxy)-1-phenyltetrazole?
The IUPAC name of 5-(2,4-dinitrophenoxy)-1-phenyltetrazole (CID 91710345) is 5-(2,4-dinitrophenoxy)-1-phenyltetrazole.
What is the SMILES notation for 5-(2,4-dinitrophenoxy)-1-phenyltetrazole?
The canonical SMILES for 5-(2,4-dinitrophenoxy)-1-phenyltetrazole is O=[N+]([O-])c1ccc(Oc2nnnn2-c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(2,4-dinitrophenoxy)-1-phenyltetrazole?
The InChIKey is FJMSPTWVWQJEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N6O5/c20-18(21)10-6-7-12(11(8-10)19(22)23)24-13-14-15-16-17(13)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 5-(2,4-dinitrophenoxy)-1-phenyltetrazole?
5-(2,4-dinitrophenoxy)-1-phenyltetrazole has a molecular weight of 328.24 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dinitrophenoxy)-1-phenyltetrazole is sourced from PubChem (CID 91710345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).