(4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene

C13H13BrClNO2 — CID 122397026

IUPAC(4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene
SMILESClc1ccc(C2=NO[C@@]3(CCCCO3)[C@H]2Br)cc1
InChIInChI=1S/C13H13BrClNO2/c14-12-11(9-3-5-10(15)6-4-9)16-18-13(12)7-1-2-8-17-13/h3-6,12H,1-2,7-8H2/t12-,13-/m0/s1
InChIKeyMGYIZIQWYFBJEI-STQMWFEESA-N
MW330.61 g/mol
LogP3.73
Rot. Bonds1

About (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene

(4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 122397026) has the molecular formula C13H13BrClNO2 and a molecular weight of 330.61 g/mol. Its IUPAC name is (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name(4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene
PubChem CID122397026
Molecular FormulaC13H13BrClNO2
Molecular Weight330.61 g/mol
Exact Mass328.98
IUPAC Name(4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene
SMILESClc1ccc(C2=NO[C@@]3(CCCCO3)[C@H]2Br)cc1
InChIInChI=1S/C13H13BrClNO2/c14-12-11(9-3-5-10(15)6-4-9)16-18-13(12)7-1-2-8-17-13/h3-6,12H,1-2,7-8H2/t12-,13-/m0/s1
InChIKeyMGYIZIQWYFBJEI-STQMWFEESA-N
XLogP3.73
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.61
LogP ≤ 53.73
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 (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene (CID 122397026) is (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene is Clc1ccc(C2=NO[C@@]3(CCCCO3)[C@H]2Br)cc1.
What is the InChIKey of (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is MGYIZIQWYFBJEI-STQMWFEESA-N. The full InChI is InChI=1S/C13H13BrClNO2/c14-12-11(9-3-5-10(15)6-4-9)16-18-13(12)7-1-2-8-17-13/h3-6,12H,1-2,7-8H2/t12-,13-/m0/s1.
What are the key properties of (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene?
(4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 330.61 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 122397026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).