2,3,6-trideuterio-4,5-dihydroxybenzaldehyde

C7H6O3 — CID 131849967

IUPAC2,3,6-trideuterio-4,5-dihydroxybenzaldehyde
SMILES[2H]c1c([2H])c(C=O)c([2H])c(O)c1O
InChIInChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H/i1D,2D,3D
InChIKeyIBGBGRVKPALMCQ-CBYSEHNBSA-N
MW141.14 g/mol
LogP0.91
Rot. Bonds1

About 2,3,6-trideuterio-4,5-dihydroxybenzaldehyde

2,3,6-trideuterio-4,5-dihydroxybenzaldehyde (PubChem CID 131849967) has the molecular formula C7H6O3 and a molecular weight of 141.14 g/mol. Its IUPAC name is 2,3,6-trideuterio-4,5-dihydroxybenzaldehyde.

Molecular Properties

Compound Name2,3,6-trideuterio-4,5-dihydroxybenzaldehyde
PubChem CID131849967
Molecular FormulaC7H6O3
Molecular Weight141.14 g/mol
Exact Mass141.05
IUPAC Name2,3,6-trideuterio-4,5-dihydroxybenzaldehyde
SMILES[2H]c1c([2H])c(C=O)c([2H])c(O)c1O
InChIInChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H/i1D,2D,3D
InChIKeyIBGBGRVKPALMCQ-CBYSEHNBSA-N
XLogP0.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.14
LogP ≤ 50.91
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 2,3,6-trideuterio-4,5-dihydroxybenzaldehyde?
The IUPAC name of 2,3,6-trideuterio-4,5-dihydroxybenzaldehyde (CID 131849967) is 2,3,6-trideuterio-4,5-dihydroxybenzaldehyde.
What is the SMILES notation for 2,3,6-trideuterio-4,5-dihydroxybenzaldehyde?
The canonical SMILES for 2,3,6-trideuterio-4,5-dihydroxybenzaldehyde is [2H]c1c([2H])c(C=O)c([2H])c(O)c1O.
What is the InChIKey of 2,3,6-trideuterio-4,5-dihydroxybenzaldehyde?
The InChIKey is IBGBGRVKPALMCQ-CBYSEHNBSA-N. The full InChI is InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H/i1D,2D,3D.
What are the key properties of 2,3,6-trideuterio-4,5-dihydroxybenzaldehyde?
2,3,6-trideuterio-4,5-dihydroxybenzaldehyde has a molecular weight of 141.14 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trideuterio-4,5-dihydroxybenzaldehyde is sourced from PubChem (CID 131849967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).