2-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole

C15H11N7O6Se — CID 122191504

IUPAC2-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole
SMILESO=[N+]([O-])c1ccc(C[Se]c2nnn(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C15H11N7O6Se/c23-20(24)12-4-1-10(2-5-12)9-29-15-16-18-19(17-15)8-11-3-6-13(21(25)26)7-14(11)22(27)28/h1-7H,8-9H2
InChIKeyITLZGLCWIAGSDT-UHFFFAOYSA-N
MW464.26 g/mol
LogP0.98
Rot. Bonds8

About 2-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole

2-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole (PubChem CID 122191504) has the molecular formula C15H11N7O6Se and a molecular weight of 464.26 g/mol. Its IUPAC name is 2-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole.

Molecular Properties

Compound Name2-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole
PubChem CID122191504
Molecular FormulaC15H11N7O6Se
Molecular Weight464.26 g/mol
Exact Mass464.99
IUPAC Name2-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole
SMILESO=[N+]([O-])c1ccc(C[Se]c2nnn(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc1
InChIInChI=1S/C15H11N7O6Se/c23-20(24)12-4-1-10(2-5-12)9-29-15-16-18-19(17-15)8-11-3-6-13(21(25)26)7-14(11)22(27)28/h1-7H,8-9H2
InChIKeyITLZGLCWIAGSDT-UHFFFAOYSA-N
XLogP0.98
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.26
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole?
The IUPAC name of 2-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole (CID 122191504) is 2-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole.
What is the SMILES notation for 2-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole?
The canonical SMILES for 2-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole is O=[N+]([O-])c1ccc(C[Se]c2nnn(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])n2)cc1.
What is the InChIKey of 2-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole?
The InChIKey is ITLZGLCWIAGSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O6Se/c23-20(24)12-4-1-10(2-5-12)9-29-15-16-18-19(17-15)8-11-3-6-13(21(25)26)7-14(11)22(27)28/h1-7H,8-9H2.
What are the key properties of 2-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole?
2-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole has a molecular weight of 464.26 g/mol, XLogP of 0.98, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole is sourced from PubChem (CID 122191504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).