3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol

C9H10Br2O3 — CID 11198158

IUPAC3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol
SMILESCCOCc1cc(Br)c(O)c(O)c1Br
InChIInChI=1S/C9H10Br2O3/c1-2-14-4-5-3-6(10)8(12)9(13)7(5)11/h3,12-13H,2,4H2,1H3
InChIKeyVMBLTZAYZFEFDT-UHFFFAOYSA-N
MW325.98 g/mol
LogP3.16
Rot. Bonds3

About 3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol

3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol (PubChem CID 11198158) has the molecular formula C9H10Br2O3 and a molecular weight of 325.98 g/mol. Its IUPAC name is 3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol
PubChem CID11198158
Molecular FormulaC9H10Br2O3
Molecular Weight325.98 g/mol
Exact Mass323.90
IUPAC Name3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol
SMILESCCOCc1cc(Br)c(O)c(O)c1Br
InChIInChI=1S/C9H10Br2O3/c1-2-14-4-5-3-6(10)8(12)9(13)7(5)11/h3,12-13H,2,4H2,1H3
InChIKeyVMBLTZAYZFEFDT-UHFFFAOYSA-N
XLogP3.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.98
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

Bis(2,3-dibromo-4,5-dihydroxybenzyl) ether
CID 10053921
Bis(2,3,6-tribromo-4,5-dihydroxybenzyl) ether
CID 23426771
3-Bromo-4-(2,3-dibromo-4,5-dihydroxybenzyl)-5-methoxymethyl-pyrocatechol
CID 10324137
2,2',3-Tribromo-3',4,4',5-tetrahydroxy-6'-ethyloxymethyldiphenylmethane
CID 10995003
3,4-Dibromo-5-(ethoxymethyl)benzene-1,2-diol
CID 42645057
3,6-Dibromo-4-(propoxymethyl)benzene-1,2-diol
CID 11302222
CID 53371736
CID 53371736
1,8-Dibromo-5,7-dihydrodibenzo[c,e]oxepine-2,3,9,10-tetraol
CID 24761045
3,4-Dibromo-5-(hydroxymethyl)-1,2-benzenediol
CID 78659
3,4-Dibromo-5-(methoxymethyl)benzene-1,2-diol
CID 316020
3-Bromo-5-(hydroxymethyl)benzene-1,2-diol
CID 13887341
3,4,6-Tribromo-5-[(2,6-dibromo-3,4-dihydroxyphenyl)methoxymethyl]benzene-1,2-diol
CID 21778114

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol?
The IUPAC name of 3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol (CID 11198158) is 3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol.
What is the SMILES notation for 3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol?
The canonical SMILES for 3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol is CCOCc1cc(Br)c(O)c(O)c1Br.
What is the InChIKey of 3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol?
The InChIKey is VMBLTZAYZFEFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O3/c1-2-14-4-5-3-6(10)8(12)9(13)7(5)11/h3,12-13H,2,4H2,1H3.
What are the key properties of 3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol?
3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol has a molecular weight of 325.98 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-4-(ethoxymethyl)benzene-1,2-diol is sourced from PubChem (CID 11198158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).