5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole

C14H10N6O4Se — CID 90683072

IUPAC5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1cc(C[Se]c2nnnn2-c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N6O4Se/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-25-14-15-16-17-18(14)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyWZMOCUIZLIVMPZ-UHFFFAOYSA-N
MW405.23 g/mol
LogP1.01
Rot. Bonds6

About 5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole

5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole (PubChem CID 90683072) has the molecular formula C14H10N6O4Se and a molecular weight of 405.23 g/mol. Its IUPAC name is 5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole.

Molecular Properties

Compound Name5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole
PubChem CID90683072
Molecular FormulaC14H10N6O4Se
Molecular Weight405.23 g/mol
Exact Mass405.99
IUPAC Name5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole
SMILESO=[N+]([O-])c1cc(C[Se]c2nnnn2-c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10N6O4Se/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-25-14-15-16-17-18(14)11-4-2-1-3-5-11/h1-8H,9H2
InChIKeyWZMOCUIZLIVMPZ-UHFFFAOYSA-N
XLogP1.01
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

1H-Tetrazole, 5-[[(3,5-dinitrophenyl)methyl]thio]-1-phenyl-
CID 3086137
1-{3-nitrophenyl}-5-{[(phenylmethyl)amino]methyl}-1H-tetraazole
CID 3131952
1-(4-nitrophenyl)-5-phenyl-1H-tetrazole
CID 4252743
1-(2,4-Dinitrophenyl)-5-phenyltetrazole
CID 1712845
5-[(3,5-Dinitrophenyl)methylselanyl]-1-hexyl-tetrazole
CID 90683069
1-Benzyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole
CID 90683070
1-Cyclohexyl-5-[(3,5-dinitrophenyl)methylselanyl]tetrazole
CID 90683071
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-(4-nitrophenyl)tetrazole
CID 90683173
5-Benzylsulfanyl-1-(3,5-dinitrophenyl)tetrazole
CID 137651552
1-(3-fluorophenyl)-5-(3-nitrophenyl)-1H-tetrazole
CID 2731550
5-[(2,4-Dinitrophenyl)methylsulfanyl]-1-phenyl-tetrazole
CID 15272328
5-[(3,5-Dinitrophenyl)methoxy]-1-phenyl-tetrazole
CID 90683206

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole?
The IUPAC name of 5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole (CID 90683072) is 5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole.
What is the SMILES notation for 5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole?
The canonical SMILES for 5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole is O=[N+]([O-])c1cc(C[Se]c2nnnn2-c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole?
The InChIKey is WZMOCUIZLIVMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N6O4Se/c21-19(22)12-6-10(7-13(8-12)20(23)24)9-25-14-15-16-17-18(14)11-4-2-1-3-5-11/h1-8H,9H2.
What are the key properties of 5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole?
5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole has a molecular weight of 405.23 g/mol, XLogP of 1.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dinitrophenyl)methylselanyl]-1-phenyltetrazole is sourced from PubChem (CID 90683072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).