2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane

C18H26Br2O6 — CID 161492235

IUPAC2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane
SMILESC.C.COCOc1cccc(OCOC)c1Br.Oc1cccc(O)c1Br
InChIInChI=1S/C10H13BrO4.C6H5BrO2.2CH4/c1-12-6-14-8-4-3-5-9(10(8)11)15-7-13-2;7-6-4(8)2-1-3-5(6)9;;/h3-5H,6-7H2,1-2H3;1-3,8-9H;2*1H4
InChIKeyWFTMTLQFOBDUAS-UHFFFAOYSA-N
MW498.21 g/mol
LogP5.55
Rot. Bonds6

About 2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane

2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane (PubChem CID 161492235) has the molecular formula C18H26Br2O6 and a molecular weight of 498.21 g/mol. Its IUPAC name is 2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane.

Molecular Properties

Compound Name2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane
PubChem CID161492235
Molecular FormulaC18H26Br2O6
Molecular Weight498.21 g/mol
Exact Mass496.01
IUPAC Name2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane
SMILESC.C.COCOc1cccc(OCOC)c1Br.Oc1cccc(O)c1Br
InChIInChI=1S/C10H13BrO4.C6H5BrO2.2CH4/c1-12-6-14-8-4-3-5-9(10(8)11)15-7-13-2;7-6-4(8)2-1-3-5(6)9;;/h3-5H,6-7H2,1-2H3;1-3,8-9H;2*1H4
InChIKeyWFTMTLQFOBDUAS-UHFFFAOYSA-N
XLogP5.55
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.21
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-fluoro-3-(methoxymethoxy)benzene;2-bromo-3-fluorophenol
CID 167679834
2-bromo-1-chloro-3-(methoxymethoxy)benzene
CID 164894389
2-fluoro-3-(methoxymethoxy)phenol
CID 125115962
2-bromo-3-(methoxymethoxy)benzaldehyde
CID 59515258
1-bromo-2-(methoxymethoxy)benzene;ethane
CID 91232598
2-(1-ethylcyclopropyl)-3-(methoxymethoxy)phenol
CID 147825187
2-ethyl-1,3-bis(methoxymethoxy)benzene
CID 141101427
2,6-bis(methoxymethoxy)-1,5-dimethylnaphthalene;1,5-dibromo-2,6-bis(methoxymethoxy)naphthalene
CID 158698772
[2-(methoxymethoxy)phenyl]methanol
CID 10920904
2-bromo-1-(methoxymethoxy)-4-methylbenzene;2-bromo-4-methylphenol
CID 158132075
(1S)-7-(methoxymethoxy)-2,3-dihydro-1H-inden-1-ol
CID 130651927
8-hydroxy-3,4-dihydro-1H-quinolin-2-one;methane;8-(methoxymethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 145256308

Frequently Asked Questions

What is the IUPAC name of 2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane?
The IUPAC name of 2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane (CID 161492235) is 2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane.
What is the SMILES notation for 2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane?
The canonical SMILES for 2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane is C.C.COCOc1cccc(OCOC)c1Br.Oc1cccc(O)c1Br.
What is the InChIKey of 2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane?
The InChIKey is WFTMTLQFOBDUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO4.C6H5BrO2.2CH4/c1-12-6-14-8-4-3-5-9(10(8)11)15-7-13-2;7-6-4(8)2-1-3-5(6)9;;/h3-5H,6-7H2,1-2H3;1-3,8-9H;2*1H4.
What are the key properties of 2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane?
2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane has a molecular weight of 498.21 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzene-1,3-diol;2-bromo-1,3-bis(methoxymethoxy)benzene;methane is sourced from PubChem (CID 161492235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).