4-azido-2,2-dimethyl-4-phenyloxane

C13H17N3O — CID 53387227

IUPAC4-azido-2,2-dimethyl-4-phenyloxane
SMILESCC1(C)CC(N=[N+]=[N-])(c2ccccc2)CCO1
InChIInChI=1S/C13H17N3O/c1-12(2)10-13(15-16-14,8-9-17-12)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyDMCNAUOQGXZWMS-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.78
Rot. Bonds2

About 4-azido-2,2-dimethyl-4-phenyloxane

4-azido-2,2-dimethyl-4-phenyloxane (PubChem CID 53387227) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-azido-2,2-dimethyl-4-phenyloxane.

Molecular Properties

Compound Name4-azido-2,2-dimethyl-4-phenyloxane
PubChem CID53387227
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-azido-2,2-dimethyl-4-phenyloxane
SMILESCC1(C)CC(N=[N+]=[N-])(c2ccccc2)CCO1
InChIInChI=1S/C13H17N3O/c1-12(2)10-13(15-16-14,8-9-17-12)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyDMCNAUOQGXZWMS-UHFFFAOYSA-N
XLogP3.78
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.78
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 4-azido-2,2-dimethyl-4-phenyloxane?
The IUPAC name of 4-azido-2,2-dimethyl-4-phenyloxane (CID 53387227) is 4-azido-2,2-dimethyl-4-phenyloxane.
What is the SMILES notation for 4-azido-2,2-dimethyl-4-phenyloxane?
The canonical SMILES for 4-azido-2,2-dimethyl-4-phenyloxane is CC1(C)CC(N=[N+]=[N-])(c2ccccc2)CCO1.
What is the InChIKey of 4-azido-2,2-dimethyl-4-phenyloxane?
The InChIKey is DMCNAUOQGXZWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-12(2)10-13(15-16-14,8-9-17-12)11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of 4-azido-2,2-dimethyl-4-phenyloxane?
4-azido-2,2-dimethyl-4-phenyloxane has a molecular weight of 231.30 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-2,2-dimethyl-4-phenyloxane is sourced from PubChem (CID 53387227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).