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

C14H18N6O4Se — CID 90683069

IUPAC5-[(3,5-dinitrophenyl)methylselanyl]-1-hexyltetrazole
SMILESCCCCCCn1nnnc1[Se]Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N6O4Se/c1-2-3-4-5-6-18-14(15-16-17-18)25-10-11-7-12(19(21)22)9-13(8-11)20(23)24/h7-9H,2-6,10H2,1H3
InChIKeyCBMQYXWHIIVWEJ-UHFFFAOYSA-N
MW413.30 g/mol
LogP1.60
Rot. Bonds10

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

5-[(3,5-dinitrophenyl)methylselanyl]-1-hexyltetrazole (PubChem CID 90683069) has the molecular formula C14H18N6O4Se and a molecular weight of 413.30 g/mol. Its IUPAC name is 5-[(3,5-dinitrophenyl)methylselanyl]-1-hexyltetrazole.

Molecular Properties

Compound Name5-[(3,5-dinitrophenyl)methylselanyl]-1-hexyltetrazole
PubChem CID90683069
Molecular FormulaC14H18N6O4Se
Molecular Weight413.30 g/mol
Exact Mass414.06
IUPAC Name5-[(3,5-dinitrophenyl)methylselanyl]-1-hexyltetrazole
SMILESCCCCCCn1nnnc1[Se]Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N6O4Se/c1-2-3-4-5-6-18-14(15-16-17-18)25-10-11-7-12(19(21)22)9-13(8-11)20(23)24/h7-9H,2-6,10H2,1H3
InChIKeyCBMQYXWHIIVWEJ-UHFFFAOYSA-N
XLogP1.60
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-Cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 90683127
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-hexyl-tetrazole
CID 90683125
1-Benzyl-5-[(3,5-dinitrophenyl)methylsulfanyl]tetrazole
CID 90683126
5-(3,5-Dinitrophenyl)-1-[(4-methylphenyl)methyl]tetrazole
CID 137648983
5-[(3,5-Dinitrophenyl)methylsulfanyl]-1-methyl-tetrazole
CID 90683124
1-Cyclohexyl-5-[(3,5-dinitrophenyl)methylsulfinyl]tetrazole
CID 90683198
1-Cyclohexyl-5-[(2,4-dinitrophenyl)methylselanyl]tetrazole
CID 90683068
5-[(3,5-Dinitrophenyl)methylselanyl]-1-phenyl-tetrazole
CID 90683072
1-Benzyl-5-(3,5-dinitrophenyl)tetrazole
CID 137659668
5-Benzylselanyl-1-[(2,4-dinitrophenyl)methyl]tetrazole
CID 122191485

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dinitrophenyl)methylselanyl]-1-hexyltetrazole?
The IUPAC name of 5-[(3,5-dinitrophenyl)methylselanyl]-1-hexyltetrazole (CID 90683069) is 5-[(3,5-dinitrophenyl)methylselanyl]-1-hexyltetrazole.
What is the SMILES notation for 5-[(3,5-dinitrophenyl)methylselanyl]-1-hexyltetrazole?
The canonical SMILES for 5-[(3,5-dinitrophenyl)methylselanyl]-1-hexyltetrazole is CCCCCCn1nnnc1[Se]Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(3,5-dinitrophenyl)methylselanyl]-1-hexyltetrazole?
The InChIKey is CBMQYXWHIIVWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O4Se/c1-2-3-4-5-6-18-14(15-16-17-18)25-10-11-7-12(19(21)22)9-13(8-11)20(23)24/h7-9H,2-6,10H2,1H3.
What are the key properties of 5-[(3,5-dinitrophenyl)methylselanyl]-1-hexyltetrazole?
5-[(3,5-dinitrophenyl)methylselanyl]-1-hexyltetrazole has a molecular weight of 413.30 g/mol, XLogP of 1.60, 10 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-hexyltetrazole is sourced from PubChem (CID 90683069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).