2,5-dichloro-3,6-dihydroxybenzoic acid

C7H4Cl2O4 — CID 54340135

IUPAC2,5-dichloro-3,6-dihydroxybenzoic acid
SMILESO=C(O)c1c(O)c(Cl)cc(O)c1Cl
InChIInChI=1S/C7H4Cl2O4/c8-2-1-3(10)5(9)4(6(2)11)7(12)13/h1,10-11H,(H,12,13)
InChIKeyTYIRNSZWLDSWDM-UHFFFAOYSA-N
MW223.01 g/mol
LogP2.10
Rot. Bonds1

About 2,5-dichloro-3,6-dihydroxybenzoic acid

2,5-dichloro-3,6-dihydroxybenzoic acid (PubChem CID 54340135) has the molecular formula C7H4Cl2O4 and a molecular weight of 223.01 g/mol. Its IUPAC name is 2,5-dichloro-3,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name2,5-dichloro-3,6-dihydroxybenzoic acid
PubChem CID54340135
Molecular FormulaC7H4Cl2O4
Molecular Weight223.01 g/mol
Exact Mass221.95
IUPAC Name2,5-dichloro-3,6-dihydroxybenzoic acid
SMILESO=C(O)c1c(O)c(Cl)cc(O)c1Cl
InChIInChI=1S/C7H4Cl2O4/c8-2-1-3(10)5(9)4(6(2)11)7(12)13/h1,10-11H,(H,12,13)
InChIKeyTYIRNSZWLDSWDM-UHFFFAOYSA-N
XLogP2.10
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.01
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-dihydroxybenzoic acid?
The IUPAC name of 2,5-dichloro-3,6-dihydroxybenzoic acid (CID 54340135) is 2,5-dichloro-3,6-dihydroxybenzoic acid.
What is the SMILES notation for 2,5-dichloro-3,6-dihydroxybenzoic acid?
The canonical SMILES for 2,5-dichloro-3,6-dihydroxybenzoic acid is O=C(O)c1c(O)c(Cl)cc(O)c1Cl.
What is the InChIKey of 2,5-dichloro-3,6-dihydroxybenzoic acid?
The InChIKey is TYIRNSZWLDSWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl2O4/c8-2-1-3(10)5(9)4(6(2)11)7(12)13/h1,10-11H,(H,12,13).
What are the key properties of 2,5-dichloro-3,6-dihydroxybenzoic acid?
2,5-dichloro-3,6-dihydroxybenzoic acid has a molecular weight of 223.01 g/mol, XLogP of 2.10, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-dihydroxybenzoic acid is sourced from PubChem (CID 54340135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).