3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid

C9H8Br2O4 — CID 87860652

IUPAC3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid
SMILESCCc1c(Br)c(Br)c(O)c(O)c1C(=O)O
InChIInChI=1S/C9H8Br2O4/c1-2-3-4(9(14)15)7(12)8(13)6(11)5(3)10/h12-13H,2H2,1H3,(H,14,15)
InChIKeyBSBCLUACPBSYEO-UHFFFAOYSA-N
MW339.97 g/mol
LogP2.88
Rot. Bonds2

About 3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid

3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid (PubChem CID 87860652) has the molecular formula C9H8Br2O4 and a molecular weight of 339.97 g/mol. Its IUPAC name is 3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid
PubChem CID87860652
Molecular FormulaC9H8Br2O4
Molecular Weight339.97 g/mol
Exact Mass337.88
IUPAC Name3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid
SMILESCCc1c(Br)c(Br)c(O)c(O)c1C(=O)O
InChIInChI=1S/C9H8Br2O4/c1-2-3-4(9(14)15)7(12)8(13)6(11)5(3)10/h12-13H,2H2,1H3,(H,14,15)
InChIKeyBSBCLUACPBSYEO-UHFFFAOYSA-N
XLogP2.88
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.97
LogP ≤ 52.88
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid?
The IUPAC name of 3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid (CID 87860652) is 3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid.
What is the SMILES notation for 3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid?
The canonical SMILES for 3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid is CCc1c(Br)c(Br)c(O)c(O)c1C(=O)O.
What is the InChIKey of 3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid?
The InChIKey is BSBCLUACPBSYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O4/c1-2-3-4(9(14)15)7(12)8(13)6(11)5(3)10/h12-13H,2H2,1H3,(H,14,15).
What are the key properties of 3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid?
3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid has a molecular weight of 339.97 g/mol, XLogP of 2.88, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-ethyl-5,6-dihydroxybenzoic acid is sourced from PubChem (CID 87860652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).