4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid

C8H6BrClO4 — CID 141171161

IUPAC4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid
SMILESCc1c(Cl)c(C(=O)O)c(O)c(O)c1Br
InChIInChI=1S/C8H6BrClO4/c1-2-4(9)7(12)6(11)3(5(2)10)8(13)14/h11-12H,1H3,(H,13,14)
InChIKeyBZFBNWPNRFKSIB-UHFFFAOYSA-N
MW281.49 g/mol
LogP2.52
Rot. Bonds1

About 4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid

4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid (PubChem CID 141171161) has the molecular formula C8H6BrClO4 and a molecular weight of 281.49 g/mol. Its IUPAC name is 4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid
PubChem CID141171161
Molecular FormulaC8H6BrClO4
Molecular Weight281.49 g/mol
Exact Mass279.91
IUPAC Name4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid
SMILESCc1c(Cl)c(C(=O)O)c(O)c(O)c1Br
InChIInChI=1S/C8H6BrClO4/c1-2-4(9)7(12)6(11)3(5(2)10)8(13)14/h11-12H,1H3,(H,13,14)
InChIKeyBZFBNWPNRFKSIB-UHFFFAOYSA-N
XLogP2.52
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 52.52
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 4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid?
The IUPAC name of 4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid (CID 141171161) is 4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid.
What is the SMILES notation for 4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid?
The canonical SMILES for 4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid is Cc1c(Cl)c(C(=O)O)c(O)c(O)c1Br.
What is the InChIKey of 4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid?
The InChIKey is BZFBNWPNRFKSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO4/c1-2-4(9)7(12)6(11)3(5(2)10)8(13)14/h11-12H,1H3,(H,13,14).
What are the key properties of 4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid?
4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid has a molecular weight of 281.49 g/mol, XLogP of 2.52, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid is sourced from PubChem (CID 141171161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).