1-[diazo(phenyl)methyl]adamantane

C17H20N2 — CID 102002808

IUPAC1-[diazo(phenyl)methyl]adamantane
SMILES[N-]=[N+]=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20N2/c18-19-16(15-4-2-1-3-5-15)17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2
InChIKeyYBOACHZOBIJGDF-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.92
Rot. Bonds2

About 1-[diazo(phenyl)methyl]adamantane

1-[diazo(phenyl)methyl]adamantane (PubChem CID 102002808) has the molecular formula C17H20N2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 1-[diazo(phenyl)methyl]adamantane.

Molecular Properties

Compound Name1-[diazo(phenyl)methyl]adamantane
PubChem CID102002808
Molecular FormulaC17H20N2
Molecular Weight252.36 g/mol
Exact Mass252.16
IUPAC Name1-[diazo(phenyl)methyl]adamantane
SMILES[N-]=[N+]=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H20N2/c18-19-16(15-4-2-1-3-5-15)17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2
InChIKeyYBOACHZOBIJGDF-UHFFFAOYSA-N
XLogP3.92
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.92
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-[diazo(phenyl)methyl]adamantane?
The IUPAC name of 1-[diazo(phenyl)methyl]adamantane (CID 102002808) is 1-[diazo(phenyl)methyl]adamantane.
What is the SMILES notation for 1-[diazo(phenyl)methyl]adamantane?
The canonical SMILES for 1-[diazo(phenyl)methyl]adamantane is [N-]=[N+]=C(c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[diazo(phenyl)methyl]adamantane?
The InChIKey is YBOACHZOBIJGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2/c18-19-16(15-4-2-1-3-5-15)17-9-12-6-13(10-17)8-14(7-12)11-17/h1-5,12-14H,6-11H2.
What are the key properties of 1-[diazo(phenyl)methyl]adamantane?
1-[diazo(phenyl)methyl]adamantane has a molecular weight of 252.36 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo(phenyl)methyl]adamantane is sourced from PubChem (CID 102002808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).