5-benzyl-3,4-dibromobenzene-1,2-diol

C13H10Br2O2 — CID 44632492

IUPAC5-benzyl-3,4-dibromobenzene-1,2-diol
SMILESOc1cc(Cc2ccccc2)c(Br)c(Br)c1O
InChIInChI=1S/C13H10Br2O2/c14-11-9(6-8-4-2-1-3-5-8)7-10(16)13(17)12(11)15/h1-5,7,16-17H,6H2
InChIKeyCTKIWTUENCWZAE-UHFFFAOYSA-N
MW358.03 g/mol
LogP4.21
Rot. Bonds2

About 5-benzyl-3,4-dibromobenzene-1,2-diol

5-benzyl-3,4-dibromobenzene-1,2-diol (PubChem CID 44632492) has the molecular formula C13H10Br2O2 and a molecular weight of 358.03 g/mol. Its IUPAC name is 5-benzyl-3,4-dibromobenzene-1,2-diol.

Molecular Properties

Compound Name5-benzyl-3,4-dibromobenzene-1,2-diol
PubChem CID44632492
Molecular FormulaC13H10Br2O2
Molecular Weight358.03 g/mol
Exact Mass355.90
IUPAC Name5-benzyl-3,4-dibromobenzene-1,2-diol
SMILESOc1cc(Cc2ccccc2)c(Br)c(Br)c1O
InChIInChI=1S/C13H10Br2O2/c14-11-9(6-8-4-2-1-3-5-8)7-10(16)13(17)12(11)15/h1-5,7,16-17H,6H2
InChIKeyCTKIWTUENCWZAE-UHFFFAOYSA-N
XLogP4.21
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.03
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3,4-dibromobenzene-1,2-diol?
The IUPAC name of 5-benzyl-3,4-dibromobenzene-1,2-diol (CID 44632492) is 5-benzyl-3,4-dibromobenzene-1,2-diol.
What is the SMILES notation for 5-benzyl-3,4-dibromobenzene-1,2-diol?
The canonical SMILES for 5-benzyl-3,4-dibromobenzene-1,2-diol is Oc1cc(Cc2ccccc2)c(Br)c(Br)c1O.
What is the InChIKey of 5-benzyl-3,4-dibromobenzene-1,2-diol?
The InChIKey is CTKIWTUENCWZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2O2/c14-11-9(6-8-4-2-1-3-5-8)7-10(16)13(17)12(11)15/h1-5,7,16-17H,6H2.
What are the key properties of 5-benzyl-3,4-dibromobenzene-1,2-diol?
5-benzyl-3,4-dibromobenzene-1,2-diol has a molecular weight of 358.03 g/mol, XLogP of 4.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3,4-dibromobenzene-1,2-diol is sourced from PubChem (CID 44632492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).