2,4,5-trihydroxybenzaldehyde

C7H6O4 — CID 643387

IUPAC2,4,5-trihydroxybenzaldehyde
SMILESO=Cc1cc(O)c(O)cc1O
InChIInChI=1S/C7H6O4/c8-3-4-1-6(10)7(11)2-5(4)9/h1-3,9-11H
InChIKeyWNCNWLVQSHZVKV-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.62
Rot. Bonds1

About 2,4,5-trihydroxybenzaldehyde

2,4,5-trihydroxybenzaldehyde (PubChem CID 643387) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 2,4,5-trihydroxybenzaldehyde.

Molecular Properties

Compound Name2,4,5-trihydroxybenzaldehyde
PubChem CID643387
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name2,4,5-trihydroxybenzaldehyde
SMILESO=Cc1cc(O)c(O)cc1O
InChIInChI=1S/C7H6O4/c8-3-4-1-6(10)7(11)2-5(4)9/h1-3,9-11H
InChIKeyWNCNWLVQSHZVKV-UHFFFAOYSA-N
XLogP0.62
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trihydroxybenzaldehyde?
The IUPAC name of 2,4,5-trihydroxybenzaldehyde (CID 643387) is 2,4,5-trihydroxybenzaldehyde.
What is the SMILES notation for 2,4,5-trihydroxybenzaldehyde?
The canonical SMILES for 2,4,5-trihydroxybenzaldehyde is O=Cc1cc(O)c(O)cc1O.
What is the InChIKey of 2,4,5-trihydroxybenzaldehyde?
The InChIKey is WNCNWLVQSHZVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c8-3-4-1-6(10)7(11)2-5(4)9/h1-3,9-11H.
What are the key properties of 2,4,5-trihydroxybenzaldehyde?
2,4,5-trihydroxybenzaldehyde has a molecular weight of 154.12 g/mol, XLogP of 0.62, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trihydroxybenzaldehyde is sourced from PubChem (CID 643387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).