(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene

C12H10BrCl2NO2 — CID 122397023

IUPAC(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene
SMILESClc1cccc(Cl)c1C1=NO[C@@]2(CCCO2)[C@H]1Br
InChIInChI=1S/C12H10BrCl2NO2/c13-11-10(9-7(14)3-1-4-8(9)15)16-18-12(11)5-2-6-17-12/h1,3-4,11H,2,5-6H2/t11-,12-/m0/s1
InChIKeyROYZLNRUHXZLTK-RYUDHWBXSA-N
MW351.03 g/mol
LogP4.00
Rot. Bonds1

About (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene

(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene (PubChem CID 122397023) has the molecular formula C12H10BrCl2NO2 and a molecular weight of 351.03 g/mol. Its IUPAC name is (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene.

Molecular Properties

Compound Name(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene
PubChem CID122397023
Molecular FormulaC12H10BrCl2NO2
Molecular Weight351.03 g/mol
Exact Mass348.93
IUPAC Name(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene
SMILESClc1cccc(Cl)c1C1=NO[C@@]2(CCCO2)[C@H]1Br
InChIInChI=1S/C12H10BrCl2NO2/c13-11-10(9-7(14)3-1-4-8(9)15)16-18-12(11)5-2-6-17-12/h1,3-4,11H,2,5-6H2/t11-,12-/m0/s1
InChIKeyROYZLNRUHXZLTK-RYUDHWBXSA-N
XLogP4.00
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.03
LogP ≤ 54.00
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)-1,6-dioxa-2-azaspiro[4.4]non-2-ene?
The IUPAC name of (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene (CID 122397023) is (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene.
What is the SMILES notation for (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene?
The canonical SMILES for (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene is Clc1cccc(Cl)c1C1=NO[C@@]2(CCCO2)[C@H]1Br.
What is the InChIKey of (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene?
The InChIKey is ROYZLNRUHXZLTK-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H10BrCl2NO2/c13-11-10(9-7(14)3-1-4-8(9)15)16-18-12(11)5-2-6-17-12/h1,3-4,11H,2,5-6H2/t11-,12-/m0/s1.
What are the key properties of (4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene?
(4S,5S)-4-bromo-3-(2,6-dichlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene has a molecular weight of 351.03 g/mol, XLogP of 4.00, 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)-1,6-dioxa-2-azaspiro[4.4]non-2-ene is sourced from PubChem (CID 122397023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).