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

C15H11N7O6Se — CID 122191487

IUPAC1-[(3,5-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole
SMILESO=[N+]([O-])c1ccc(C[Se]c2nnnn2Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H11N7O6Se/c23-20(24)12-3-1-10(2-4-12)9-29-15-16-17-18-19(15)8-11-5-13(21(25)26)7-14(6-11)22(27)28/h1-7H,8-9H2
InChIKeyFGAQPHLFAUIXRX-UHFFFAOYSA-N
MW464.26 g/mol
LogP0.98
Rot. Bonds8

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

1-[(3,5-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole (PubChem CID 122191487) has the molecular formula C15H11N7O6Se and a molecular weight of 464.26 g/mol. Its IUPAC name is 1-[(3,5-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole.

Molecular Properties

Compound Name1-[(3,5-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole
PubChem CID122191487
Molecular FormulaC15H11N7O6Se
Molecular Weight464.26 g/mol
Exact Mass464.99
IUPAC Name1-[(3,5-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole
SMILESO=[N+]([O-])c1ccc(C[Se]c2nnnn2Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H11N7O6Se/c23-20(24)12-3-1-10(2-4-12)9-29-15-16-17-18-19(15)8-11-5-13(21(25)26)7-14(6-11)22(27)28/h1-7H,8-9H2
InChIKeyFGAQPHLFAUIXRX-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 1-[(3,5-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole?
The IUPAC name of 1-[(3,5-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole (CID 122191487) is 1-[(3,5-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole.
What is the SMILES notation for 1-[(3,5-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole?
The canonical SMILES for 1-[(3,5-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole is O=[N+]([O-])c1ccc(C[Se]c2nnnn2Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[(3,5-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole?
The InChIKey is FGAQPHLFAUIXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N7O6Se/c23-20(24)12-3-1-10(2-4-12)9-29-15-16-17-18-19(15)8-11-5-13(21(25)26)7-14(6-11)22(27)28/h1-7H,8-9H2.
What are the key properties of 1-[(3,5-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole?
1-[(3,5-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 1-[(3,5-dinitrophenyl)methyl]-5-[(4-nitrophenyl)methylselanyl]tetrazole is sourced from PubChem (CID 122191487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).