2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone

C13H14BrNO3 — CID 175916163

IUPAC2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone
SMILESO=C(CBr)N1C(c2ccccc2)COC12COC2
InChIInChI=1S/C13H14BrNO3/c14-6-12(16)15-11(10-4-2-1-3-5-10)7-18-13(15)8-17-9-13/h1-5,11H,6-9H2
InChIKeyGQHJLHKMSTZKCD-UHFFFAOYSA-N
MW312.16 g/mol
LogP1.71
Rot. Bonds2

About 2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone

2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone (PubChem CID 175916163) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is 2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone
PubChem CID175916163
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Name2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone
SMILESO=C(CBr)N1C(c2ccccc2)COC12COC2
InChIInChI=1S/C13H14BrNO3/c14-6-12(16)15-11(10-4-2-1-3-5-10)7-18-13(15)8-17-9-13/h1-5,11H,6-9H2
InChIKeyGQHJLHKMSTZKCD-UHFFFAOYSA-N
XLogP1.71
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone?
The IUPAC name of 2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone (CID 175916163) is 2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone?
The canonical SMILES for 2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone is O=C(CBr)N1C(c2ccccc2)COC12COC2.
What is the InChIKey of 2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone?
The InChIKey is GQHJLHKMSTZKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c14-6-12(16)15-11(10-4-2-1-3-5-10)7-18-13(15)8-17-9-13/h1-5,11H,6-9H2.
What are the key properties of 2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone?
2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone has a molecular weight of 312.16 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(7-phenyl-2,5-dioxa-8-azaspiro[3.4]octan-8-yl)ethanone is sourced from PubChem (CID 175916163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).