(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene

C13H12BrCl2NO2 — CID 122397028

IUPAC(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene
SMILESClc1cccc(Cl)c1C1=NO[C@@]2(CCCCO2)[C@H]1Br
InChIInChI=1S/C13H12BrCl2NO2/c14-12-11(10-8(15)4-3-5-9(10)16)17-19-13(12)6-1-2-7-18-13/h3-5,12H,1-2,6-7H2/t12-,13-/m0/s1
InChIKeyMQPCGYXUPSDMFU-STQMWFEESA-N
MW365.05 g/mol
LogP4.39
Rot. Bonds1

About (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene

(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 122397028) has the molecular formula C13H12BrCl2NO2 and a molecular weight of 365.05 g/mol. Its IUPAC name is (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene
PubChem CID122397028
Molecular FormulaC13H12BrCl2NO2
Molecular Weight365.05 g/mol
Exact Mass362.94
IUPAC Name(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene
SMILESClc1cccc(Cl)c1C1=NO[C@@]2(CCCCO2)[C@H]1Br
InChIInChI=1S/C13H12BrCl2NO2/c14-12-11(10-8(15)4-3-5-9(10)16)17-19-13(12)6-1-2-7-18-13/h3-5,12H,1-2,6-7H2/t12-,13-/m0/s1
InChIKeyMQPCGYXUPSDMFU-STQMWFEESA-N
XLogP4.39
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.05
LogP ≤ 54.39
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-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene (CID 122397028) is (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene is Clc1cccc(Cl)c1C1=NO[C@@]2(CCCCO2)[C@H]1Br.
What is the InChIKey of (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is MQPCGYXUPSDMFU-STQMWFEESA-N. The full InChI is InChI=1S/C13H12BrCl2NO2/c14-12-11(10-8(15)4-3-5-9(10)16)17-19-13(12)6-1-2-7-18-13/h3-5,12H,1-2,6-7H2/t12-,13-/m0/s1.
What are the key properties of (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene?
(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 365.05 g/mol, XLogP of 4.39, 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-(2,6-dichlorophenyl)-1,10-dioxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 122397028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).