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'}

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Related Compounds

5,8-dibromo-6-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 79416481
chloroform;2,9,16,23,25,30,37,50,53-nonamethoxy-11,14,32,35,43,46-hexaoxadecacyclo[22.18.4.37,36.318,31.16,10.115,19.04,41.021,26.028,51.039,48]tetrapentaconta-1,3,6(54),7,9,15,17,19(53),21,23,25,28,30,36,38,41,47,50-octadecaene
CID 139092735
5,8-dibromo-6-methoxy-N-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 79415813
1,4-dibromo-2-chloro-5-methoxybenzene
CID 50997851
7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117482886
(1S)-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 131600341
2-[(2-bromo-4,5-dimethoxyphenyl)-chloromethyl]oxolane
CID 61084782
5-bromo-7-[chloro-(2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran
CID 104543301
1-(5-bromo-8-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-one
CID 117458780
1-(8-bromo-5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 117485013
3,25-dibromo-4,24-bis(bromomethyl)-6,22-dimethoxy-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(25),2,4,6,21,23-hexaene
CID 11994060
chloroform;(2S,26S,51S,54S)-6,24,30,48-tetramethoxy-2,26,51,54-tetramethyl-9,12,15,18,21,33,36,39,42,45-decaoxaheptacyclo[27.19.3.35,25.03,8.027,32.046,50.022,53]tetrapentaconta-1(48),3,5,7,22,24,27,29,31,46,49,52-dodecaene
CID 139200232

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).