3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol

C9H9Br3O3 — CID 44632079

IUPAC3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol
SMILESCCOCc1c(Br)c(O)c(O)c(Br)c1Br
InChIInChI=1S/C9H9Br3O3/c1-2-15-3-4-5(10)7(12)9(14)8(13)6(4)11/h13-14H,2-3H2,1H3
InChIKeyFBRPRIXMCNIMRM-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.92
Rot. Bonds3

About 3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol

3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol (PubChem CID 44632079) has the molecular formula C9H9Br3O3 and a molecular weight of 404.88 g/mol. Its IUPAC name is 3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol
PubChem CID44632079
Molecular FormulaC9H9Br3O3
Molecular Weight404.88 g/mol
Exact Mass401.81
IUPAC Name3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol
SMILESCCOCc1c(Br)c(O)c(O)c(Br)c1Br
InChIInChI=1S/C9H9Br3O3/c1-2-15-3-4-5(10)7(12)9(14)8(13)6(4)11/h13-14H,2-3H2,1H3
InChIKeyFBRPRIXMCNIMRM-UHFFFAOYSA-N
XLogP3.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.92
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol?
The IUPAC name of 3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol (CID 44632079) is 3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol.
What is the SMILES notation for 3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol?
The canonical SMILES for 3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol is CCOCc1c(Br)c(O)c(O)c(Br)c1Br.
What is the InChIKey of 3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol?
The InChIKey is FBRPRIXMCNIMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Br3O3/c1-2-15-3-4-5(10)7(12)9(14)8(13)6(4)11/h13-14H,2-3H2,1H3.
What are the key properties of 3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol?
3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol has a molecular weight of 404.88 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-tribromo-5-(ethoxymethyl)benzene-1,2-diol is sourced from PubChem (CID 44632079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).