bis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform

C20H18Br2Cl6N2O6 — CID 139125564

IUPACbis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform
SMILESCOc1cc(Br)c2c(c1/N=N/c1c(OC)cc(Br)c3c1OCCO3)OCCO2.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C18H16Br2N2O6.2CHCl3/c1-23-11-7-9(19)15-17(27-5-3-25-15)13(11)21-22-14-12(24-2)8-10(20)16-18(14)28-6-4-26-16;2*2-1(3)4/h7-8H,3-6H2,1-2H3;2*1H/b22-21+;;
InChIKeyHBWIBSWRTYZLID-ZPZFBZIMSA-N
MW754.90 g/mol
LogP9.16
Rot. Bonds4

About bis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform

bis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform (PubChem CID 139125564) has the molecular formula C20H18Br2Cl6N2O6 and a molecular weight of 754.90 g/mol. Its IUPAC name is bis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform.

Molecular Properties

Compound Namebis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform
PubChem CID139125564
Molecular FormulaC20H18Br2Cl6N2O6
Molecular Weight754.90 g/mol
Exact Mass749.77
IUPAC Namebis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform
SMILESCOc1cc(Br)c2c(c1/N=N/c1c(OC)cc(Br)c3c1OCCO3)OCCO2.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C18H16Br2N2O6.2CHCl3/c1-23-11-7-9(19)15-17(27-5-3-25-15)13(11)21-22-14-12(24-2)8-10(20)16-18(14)28-6-4-26-16;2*2-1(3)4/h7-8H,3-6H2,1-2H3;2*1H/b22-21+;;
InChIKeyHBWIBSWRTYZLID-ZPZFBZIMSA-N
XLogP9.16
TPSA80.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.90
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze bis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform 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 bis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform?
The IUPAC name of bis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform (CID 139125564) is bis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform.
What is the SMILES notation for bis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform?
The canonical SMILES for bis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform is COc1cc(Br)c2c(c1/N=N/c1c(OC)cc(Br)c3c1OCCO3)OCCO2.ClC(Cl)Cl.ClC(Cl)Cl.
What is the InChIKey of bis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform?
The InChIKey is HBWIBSWRTYZLID-ZPZFBZIMSA-N. The full InChI is InChI=1S/C18H16Br2N2O6.2CHCl3/c1-23-11-7-9(19)15-17(27-5-3-25-15)13(11)21-22-14-12(24-2)8-10(20)16-18(14)28-6-4-26-16;2*2-1(3)4/h7-8H,3-6H2,1-2H3;2*1H/b22-21+;;.
What are the key properties of bis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform?
bis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform has a molecular weight of 754.90 g/mol, XLogP of 9.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-bromo-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)diazene;chloroform is sourced from PubChem (CID 139125564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).