5-azidoadamantan-2-one

C10H13N3O — CID 15807708

IUPAC5-azidoadamantan-2-one
SMILES[N-]=[N+]=NC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C10H13N3O/c11-13-12-10-3-6-1-7(4-10)9(14)8(2-6)5-10/h6-8H,1-5H2
InChIKeyLQXLREQOLKVDCM-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.44
Rot. Bonds1

About 5-azidoadamantan-2-one

5-azidoadamantan-2-one (PubChem CID 15807708) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 5-azidoadamantan-2-one.

Molecular Properties

Compound Name5-azidoadamantan-2-one
PubChem CID15807708
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name5-azidoadamantan-2-one
SMILES[N-]=[N+]=NC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C10H13N3O/c11-13-12-10-3-6-1-7(4-10)9(14)8(2-6)5-10/h6-8H,1-5H2
InChIKeyLQXLREQOLKVDCM-UHFFFAOYSA-N
XLogP2.44
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S)-5-azidoadamantan-2-one
CID 10845394
bicyclo[1.1.1]pentan-2-one
CID 13356641
(5S,7R)-1-azido-3-methyladamantane
CID 92530301
5-(2-hydroperoxyethyl)adamantan-2-one
CID 89082879
(4-oxo-1-adamantyl) formate
CID 91330974
(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate
CID 163577705
4-diazoadamantan-2-one
CID 561686
4-aminoadamantan-1-ol;5-hydroxyadamantan-2-one
CID 69160144
(1S,5S)-3-azabicyclo[3.1.1]heptan-6-one
CID 98137974
4-hydroxy-5-methyladamantan-2-one
CID 14418188
(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
CID 158030703
3,7-bis(1-adamantyl)-3,7-diazabicyclo[3.3.1]nonan-9-one
CID 134818054

Frequently Asked Questions

What is the IUPAC name of 5-azidoadamantan-2-one?
The IUPAC name of 5-azidoadamantan-2-one (CID 15807708) is 5-azidoadamantan-2-one.
What is the SMILES notation for 5-azidoadamantan-2-one?
The canonical SMILES for 5-azidoadamantan-2-one is [N-]=[N+]=NC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of 5-azidoadamantan-2-one?
The InChIKey is LQXLREQOLKVDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c11-13-12-10-3-6-1-7(4-10)9(14)8(2-6)5-10/h6-8H,1-5H2.
What are the key properties of 5-azidoadamantan-2-one?
5-azidoadamantan-2-one has a molecular weight of 191.23 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azidoadamantan-2-one is sourced from PubChem (CID 15807708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).