2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole

C17H19N5O2 — CID 7832117

IUPAC2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1cccc(-c2nnn(C34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C17H19N5O2/c23-21(24)15-3-1-2-14(7-15)16-18-20-22(19-16)17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10H2
InChIKeyILMKPNZNEYHDGO-UHFFFAOYSA-N
MW325.37 g/mol
LogP3.17
Rot. Bonds3

About 2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole

2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole (PubChem CID 7832117) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole.

Molecular Properties

Compound Name2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole
PubChem CID7832117
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole
SMILESO=[N+]([O-])c1cccc(-c2nnn(C34CC5CC(CC(C5)C3)C4)n2)c1
InChIInChI=1S/C17H19N5O2/c23-21(24)15-3-1-2-14(7-15)16-18-20-22(19-16)17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10H2
InChIKeyILMKPNZNEYHDGO-UHFFFAOYSA-N
XLogP3.17
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole?
The IUPAC name of 2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole (CID 7832117) is 2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole.
What is the SMILES notation for 2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole?
The canonical SMILES for 2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole is O=[N+]([O-])c1cccc(-c2nnn(C34CC5CC(CC(C5)C3)C4)n2)c1.
What is the InChIKey of 2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole?
The InChIKey is ILMKPNZNEYHDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2/c23-21(24)15-3-1-2-14(7-15)16-18-20-22(19-16)17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10H2.
What are the key properties of 2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole?
2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole has a molecular weight of 325.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-(3-nitrophenyl)tetrazole is sourced from PubChem (CID 7832117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).