1-(1-adamantyl)-4,5-dinitroimidazole

C13H16N4O4 — CID 15399799

IUPAC1-(1-adamantyl)-4,5-dinitroimidazole
SMILESO=[N+]([O-])c1ncn(C23CC4CC(CC(C4)C2)C3)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c18-16(19)11-12(17(20)21)15(7-14-11)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2
InChIKeyJJSYNBNSVJKPJL-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.62
Rot. Bonds3

About 1-(1-adamantyl)-4,5-dinitroimidazole

1-(1-adamantyl)-4,5-dinitroimidazole (PubChem CID 15399799) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-(1-adamantyl)-4,5-dinitroimidazole.

Molecular Properties

Compound Name1-(1-adamantyl)-4,5-dinitroimidazole
PubChem CID15399799
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name1-(1-adamantyl)-4,5-dinitroimidazole
SMILESO=[N+]([O-])c1ncn(C23CC4CC(CC(C4)C2)C3)c1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c18-16(19)11-12(17(20)21)15(7-14-11)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2
InChIKeyJJSYNBNSVJKPJL-UHFFFAOYSA-N
XLogP2.62
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.62
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 1-(1-adamantyl)-4,5-dinitroimidazole?
The IUPAC name of 1-(1-adamantyl)-4,5-dinitroimidazole (CID 15399799) is 1-(1-adamantyl)-4,5-dinitroimidazole.
What is the SMILES notation for 1-(1-adamantyl)-4,5-dinitroimidazole?
The canonical SMILES for 1-(1-adamantyl)-4,5-dinitroimidazole is O=[N+]([O-])c1ncn(C23CC4CC(CC(C4)C2)C3)c1[N+](=O)[O-].
What is the InChIKey of 1-(1-adamantyl)-4,5-dinitroimidazole?
The InChIKey is JJSYNBNSVJKPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c18-16(19)11-12(17(20)21)15(7-14-11)13-4-8-1-9(5-13)3-10(2-8)6-13/h7-10H,1-6H2.
What are the key properties of 1-(1-adamantyl)-4,5-dinitroimidazole?
1-(1-adamantyl)-4,5-dinitroimidazole has a molecular weight of 292.30 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-4,5-dinitroimidazole is sourced from PubChem (CID 15399799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).