3,4-dihydroxybenzaldehyde;hydrate

C7H8O4 — CID 141420943

IUPAC3,4-dihydroxybenzaldehyde;hydrate
SMILESO.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C7H6O3.H2O/c8-4-5-1-2-6(9)7(10)3-5;/h1-4,9-10H;1H2
InChIKeyAZGPJERVBMBTJL-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.09
Rot. Bonds1

About 3,4-dihydroxybenzaldehyde;hydrate

3,4-dihydroxybenzaldehyde;hydrate (PubChem CID 141420943) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3,4-dihydroxybenzaldehyde;hydrate.

Molecular Properties

Compound Name3,4-dihydroxybenzaldehyde;hydrate
PubChem CID141420943
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name3,4-dihydroxybenzaldehyde;hydrate
SMILESO.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C7H6O3.H2O/c8-4-5-1-2-6(9)7(10)3-5;/h1-4,9-10H;1H2
InChIKeyAZGPJERVBMBTJL-UHFFFAOYSA-N
XLogP0.09
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzaldehyde;hydrate?
The IUPAC name of 3,4-dihydroxybenzaldehyde;hydrate (CID 141420943) is 3,4-dihydroxybenzaldehyde;hydrate.
What is the SMILES notation for 3,4-dihydroxybenzaldehyde;hydrate?
The canonical SMILES for 3,4-dihydroxybenzaldehyde;hydrate is O.O=Cc1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxybenzaldehyde;hydrate?
The InChIKey is AZGPJERVBMBTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.H2O/c8-4-5-1-2-6(9)7(10)3-5;/h1-4,9-10H;1H2.
What are the key properties of 3,4-dihydroxybenzaldehyde;hydrate?
3,4-dihydroxybenzaldehyde;hydrate has a molecular weight of 156.14 g/mol, XLogP of 0.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzaldehyde;hydrate is sourced from PubChem (CID 141420943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).