(2S)-4-azido-2-phenyloxane

C11H13N3O — CID 91415127

IUPAC(2S)-4-azido-2-phenyloxane
SMILES[N-]=[N+]=NC1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C11H13N3O/c12-14-13-10-6-7-15-11(8-10)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10?,11-/m0/s1
InChIKeyORRBTGOHHOUFCN-DTIOYNMSSA-N
MW203.25 g/mol
LogP3.22
Rot. Bonds2

About (2S)-4-azido-2-phenyloxane

(2S)-4-azido-2-phenyloxane (PubChem CID 91415127) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is (2S)-4-azido-2-phenyloxane.

Molecular Properties

Compound Name(2S)-4-azido-2-phenyloxane
PubChem CID91415127
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name(2S)-4-azido-2-phenyloxane
SMILES[N-]=[N+]=NC1CCO[C@H](c2ccccc2)C1
InChIInChI=1S/C11H13N3O/c12-14-13-10-6-7-15-11(8-10)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10?,11-/m0/s1
InChIKeyORRBTGOHHOUFCN-DTIOYNMSSA-N
XLogP3.22
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 53.22
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 (2S)-4-azido-2-phenyloxane?
The IUPAC name of (2S)-4-azido-2-phenyloxane (CID 91415127) is (2S)-4-azido-2-phenyloxane.
What is the SMILES notation for (2S)-4-azido-2-phenyloxane?
The canonical SMILES for (2S)-4-azido-2-phenyloxane is [N-]=[N+]=NC1CCO[C@H](c2ccccc2)C1.
What is the InChIKey of (2S)-4-azido-2-phenyloxane?
The InChIKey is ORRBTGOHHOUFCN-DTIOYNMSSA-N. The full InChI is InChI=1S/C11H13N3O/c12-14-13-10-6-7-15-11(8-10)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10?,11-/m0/s1.
What are the key properties of (2S)-4-azido-2-phenyloxane?
(2S)-4-azido-2-phenyloxane has a molecular weight of 203.25 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-azido-2-phenyloxane is sourced from PubChem (CID 91415127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).