5-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole

C14H9N7O7 — CID 90683038

IUPAC5-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1ccc(-n2nnnc2OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H9N7O7/c22-19(23)11-3-1-10(2-4-11)18-14(15-16-17-18)28-8-9-5-12(20(24)25)7-13(6-9)21(26)27/h1-7H,8H2
InChIKeyYNUZVOUJLMYKKK-UHFFFAOYSA-N
MW387.27 g/mol
LogP1.97
Rot. Bonds7

About 5-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole

5-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole (PubChem CID 90683038) has the molecular formula C14H9N7O7 and a molecular weight of 387.27 g/mol. Its IUPAC name is 5-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole.

Molecular Properties

Compound Name5-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole
PubChem CID90683038
Molecular FormulaC14H9N7O7
Molecular Weight387.27 g/mol
Exact Mass387.06
IUPAC Name5-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1ccc(-n2nnnc2OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H9N7O7/c22-19(23)11-3-1-10(2-4-11)18-14(15-16-17-18)28-8-9-5-12(20(24)25)7-13(6-9)21(26)27/h1-7H,8H2
InChIKeyYNUZVOUJLMYKKK-UHFFFAOYSA-N
XLogP1.97
TPSA182.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole?
The IUPAC name of 5-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole (CID 90683038) is 5-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole.
What is the SMILES notation for 5-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole?
The canonical SMILES for 5-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole is O=[N+]([O-])c1ccc(-n2nnnc2OCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 5-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole?
The InChIKey is YNUZVOUJLMYKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N7O7/c22-19(23)11-3-1-10(2-4-11)18-14(15-16-17-18)28-8-9-5-12(20(24)25)7-13(6-9)21(26)27/h1-7H,8H2.
What are the key properties of 5-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole?
5-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole has a molecular weight of 387.27 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dinitrophenyl)methoxy]-1-(4-nitrophenyl)tetrazole is sourced from PubChem (CID 90683038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).