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

C12H11BrClNO2 — CID 122397022

IUPAC(4S,5S)-4-bromo-3-(4-chlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene
SMILESClc1ccc(C2=NO[C@@]3(CCCO3)[C@H]2Br)cc1
InChIInChI=1S/C12H11BrClNO2/c13-11-10(8-2-4-9(14)5-3-8)15-17-12(11)6-1-7-16-12/h2-5,11H,1,6-7H2/t11-,12-/m0/s1
InChIKeyABANLCNAEAQFIP-RYUDHWBXSA-N
MW316.58 g/mol
LogP3.34
Rot. Bonds1

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

(4S,5S)-4-bromo-3-(4-chlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene (PubChem CID 122397022) has the molecular formula C12H11BrClNO2 and a molecular weight of 316.58 g/mol. Its IUPAC name is (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene.

Molecular Properties

Compound Name(4S,5S)-4-bromo-3-(4-chlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene
PubChem CID122397022
Molecular FormulaC12H11BrClNO2
Molecular Weight316.58 g/mol
Exact Mass314.97
IUPAC Name(4S,5S)-4-bromo-3-(4-chlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene
SMILESClc1ccc(C2=NO[C@@]3(CCCO3)[C@H]2Br)cc1
InChIInChI=1S/C12H11BrClNO2/c13-11-10(8-2-4-9(14)5-3-8)15-17-12(11)6-1-7-16-12/h2-5,11H,1,6-7H2/t11-,12-/m0/s1
InChIKeyABANLCNAEAQFIP-RYUDHWBXSA-N
XLogP3.34
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.58
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene?
The IUPAC name of (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene (CID 122397022) is (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene.
What is the SMILES notation for (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene?
The canonical SMILES for (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene is Clc1ccc(C2=NO[C@@]3(CCCO3)[C@H]2Br)cc1.
What is the InChIKey of (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene?
The InChIKey is ABANLCNAEAQFIP-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H11BrClNO2/c13-11-10(8-2-4-9(14)5-3-8)15-17-12(11)6-1-7-16-12/h2-5,11H,1,6-7H2/t11-,12-/m0/s1.
What are the key properties of (4S,5S)-4-bromo-3-(4-chlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene?
(4S,5S)-4-bromo-3-(4-chlorophenyl)-1,6-dioxa-2-azaspiro[4.4]non-2-ene has a molecular weight of 316.58 g/mol, XLogP of 3.34, 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)-1,6-dioxa-2-azaspiro[4.4]non-2-ene is sourced from PubChem (CID 122397022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).