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

C8H7Br3O3 — CID 11383736

IUPAC3,4,6-tribromo-5-(methoxymethyl)benzene-1,2-diol
SMILESCOCc1c(Br)c(O)c(O)c(Br)c1Br
InChIInChI=1S/C8H7Br3O3/c1-14-2-3-4(9)6(11)8(13)7(12)5(3)10/h12-13H,2H2,1H3
InChIKeyDDCGTIAYZULVGZ-UHFFFAOYSA-N
MW390.85 g/mol
LogP3.53
Rot. Bonds2

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

3,4,6-tribromo-5-(methoxymethyl)benzene-1,2-diol (PubChem CID 11383736) has the molecular formula C8H7Br3O3 and a molecular weight of 390.85 g/mol. Its IUPAC name is 3,4,6-tribromo-5-(methoxymethyl)benzene-1,2-diol.

Molecular Properties

Compound Name3,4,6-tribromo-5-(methoxymethyl)benzene-1,2-diol
PubChem CID11383736
Molecular FormulaC8H7Br3O3
Molecular Weight390.85 g/mol
Exact Mass387.79
IUPAC Name3,4,6-tribromo-5-(methoxymethyl)benzene-1,2-diol
SMILESCOCc1c(Br)c(O)c(O)c(Br)c1Br
InChIInChI=1S/C8H7Br3O3/c1-14-2-3-4(9)6(11)8(13)7(12)5(3)10/h12-13H,2H2,1H3
InChIKeyDDCGTIAYZULVGZ-UHFFFAOYSA-N
XLogP3.53
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 53.53
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-(methoxymethyl)benzene-1,2-diol?
The IUPAC name of 3,4,6-tribromo-5-(methoxymethyl)benzene-1,2-diol (CID 11383736) is 3,4,6-tribromo-5-(methoxymethyl)benzene-1,2-diol.
What is the SMILES notation for 3,4,6-tribromo-5-(methoxymethyl)benzene-1,2-diol?
The canonical SMILES for 3,4,6-tribromo-5-(methoxymethyl)benzene-1,2-diol is COCc1c(Br)c(O)c(O)c(Br)c1Br.
What is the InChIKey of 3,4,6-tribromo-5-(methoxymethyl)benzene-1,2-diol?
The InChIKey is DDCGTIAYZULVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Br3O3/c1-14-2-3-4(9)6(11)8(13)7(12)5(3)10/h12-13H,2H2,1H3.
What are the key properties of 3,4,6-tribromo-5-(methoxymethyl)benzene-1,2-diol?
3,4,6-tribromo-5-(methoxymethyl)benzene-1,2-diol has a molecular weight of 390.85 g/mol, XLogP of 3.53, 2 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-(methoxymethyl)benzene-1,2-diol is sourced from PubChem (CID 11383736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).