(1R,3S)-5-azidoadamantan-2-one

C10H13N3O — CID 10845394

IUPAC(1R,3S)-5-azidoadamantan-2-one
SMILES[N-]=[N+]=NC12CC3C[C@H](C1)C(=O)[C@@H](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/t6?,7-,8+,10?
InChIKeyLQXLREQOLKVDCM-VZCHMASFSA-N
MW191.23 g/mol
LogP2.44
Rot. Bonds1

About (1R,3S)-5-azidoadamantan-2-one

(1R,3S)-5-azidoadamantan-2-one (PubChem CID 10845394) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is (1R,3S)-5-azidoadamantan-2-one.

Molecular Properties

Compound Name(1R,3S)-5-azidoadamantan-2-one
PubChem CID10845394
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name(1R,3S)-5-azidoadamantan-2-one
SMILES[N-]=[N+]=NC12CC3C[C@H](C1)C(=O)[C@@H](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/t6?,7-,8+,10?
InChIKeyLQXLREQOLKVDCM-VZCHMASFSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-5-azidoadamantan-2-one?
The IUPAC name of (1R,3S)-5-azidoadamantan-2-one (CID 10845394) is (1R,3S)-5-azidoadamantan-2-one.
What is the SMILES notation for (1R,3S)-5-azidoadamantan-2-one?
The canonical SMILES for (1R,3S)-5-azidoadamantan-2-one is [N-]=[N+]=NC12CC3C[C@H](C1)C(=O)[C@@H](C3)C2.
What is the InChIKey of (1R,3S)-5-azidoadamantan-2-one?
The InChIKey is LQXLREQOLKVDCM-VZCHMASFSA-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/t6?,7-,8+,10?.
What are the key properties of (1R,3S)-5-azidoadamantan-2-one?
(1R,3S)-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 (1R,3S)-5-azidoadamantan-2-one is sourced from PubChem (CID 10845394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).