4-(1-bromoethyl)benzene-1,2,3-triol

C8H9BrO3 — CID 139940649

IUPAC4-(1-bromoethyl)benzene-1,2,3-triol
SMILESCC(Br)c1ccc(O)c(O)c1O
InChIInChI=1S/C8H9BrO3/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-4,10-12H,1H3
InChIKeyFPPYMMJWJFWJQG-UHFFFAOYSA-N
MW233.06 g/mol
LogP2.26
Rot. Bonds1

About 4-(1-bromoethyl)benzene-1,2,3-triol

4-(1-bromoethyl)benzene-1,2,3-triol (PubChem CID 139940649) has the molecular formula C8H9BrO3 and a molecular weight of 233.06 g/mol. Its IUPAC name is 4-(1-bromoethyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name4-(1-bromoethyl)benzene-1,2,3-triol
PubChem CID139940649
Molecular FormulaC8H9BrO3
Molecular Weight233.06 g/mol
Exact Mass231.97
IUPAC Name4-(1-bromoethyl)benzene-1,2,3-triol
SMILESCC(Br)c1ccc(O)c(O)c1O
InChIInChI=1S/C8H9BrO3/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-4,10-12H,1H3
InChIKeyFPPYMMJWJFWJQG-UHFFFAOYSA-N
XLogP2.26
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromoethyl)benzene-1,2,3-triol?
The IUPAC name of 4-(1-bromoethyl)benzene-1,2,3-triol (CID 139940649) is 4-(1-bromoethyl)benzene-1,2,3-triol.
What is the SMILES notation for 4-(1-bromoethyl)benzene-1,2,3-triol?
The canonical SMILES for 4-(1-bromoethyl)benzene-1,2,3-triol is CC(Br)c1ccc(O)c(O)c1O.
What is the InChIKey of 4-(1-bromoethyl)benzene-1,2,3-triol?
The InChIKey is FPPYMMJWJFWJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-4,10-12H,1H3.
What are the key properties of 4-(1-bromoethyl)benzene-1,2,3-triol?
4-(1-bromoethyl)benzene-1,2,3-triol has a molecular weight of 233.06 g/mol, XLogP of 2.26, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromoethyl)benzene-1,2,3-triol is sourced from PubChem (CID 139940649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).