1-[1-adamantyl(diazo)methyl]adamantane

C21H30N2 — CID 12035684

IUPAC1-[1-adamantyl(diazo)methyl]adamantane
SMILES[N-]=[N+]=C(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N2/c22-23-19(20-7-13-1-14(8-20)3-15(2-13)9-20)21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2
InChIKeyOSUSPUFQURGCTB-UHFFFAOYSA-N
MW310.49 g/mol
LogP5.09
Rot. Bonds2

About 1-[1-adamantyl(diazo)methyl]adamantane

1-[1-adamantyl(diazo)methyl]adamantane (PubChem CID 12035684) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-[1-adamantyl(diazo)methyl]adamantane.

Molecular Properties

Compound Name1-[1-adamantyl(diazo)methyl]adamantane
PubChem CID12035684
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Name1-[1-adamantyl(diazo)methyl]adamantane
SMILES[N-]=[N+]=C(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30N2/c22-23-19(20-7-13-1-14(8-20)3-15(2-13)9-20)21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2
InChIKeyOSUSPUFQURGCTB-UHFFFAOYSA-N
XLogP5.09
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-adamantyl(diazo)methyl]adamantane?
The IUPAC name of 1-[1-adamantyl(diazo)methyl]adamantane (CID 12035684) is 1-[1-adamantyl(diazo)methyl]adamantane.
What is the SMILES notation for 1-[1-adamantyl(diazo)methyl]adamantane?
The canonical SMILES for 1-[1-adamantyl(diazo)methyl]adamantane is [N-]=[N+]=C(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-adamantyl(diazo)methyl]adamantane?
The InChIKey is OSUSPUFQURGCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2/c22-23-19(20-7-13-1-14(8-20)3-15(2-13)9-20)21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2.
What are the key properties of 1-[1-adamantyl(diazo)methyl]adamantane?
1-[1-adamantyl(diazo)methyl]adamantane has a molecular weight of 310.49 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-adamantyl(diazo)methyl]adamantane is sourced from PubChem (CID 12035684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).