2,3,4,5,6-pentadeuteriobenzaldehyde

C7H6O — CID 11159309

IUPAC2,3,4,5,6-pentadeuteriobenzaldehyde
SMILES[2H]c1c([2H])c([2H])c(C=O)c([2H])c1[2H]
InChIInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i1D,2D,3D,4D,5D
InChIKeyHUMNYLRZRPPJDN-RALIUCGRSA-N
MW111.15 g/mol
LogP1.50
Rot. Bonds1

About 2,3,4,5,6-pentadeuteriobenzaldehyde

2,3,4,5,6-pentadeuteriobenzaldehyde (PubChem CID 11159309) has the molecular formula C7H6O and a molecular weight of 111.15 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuteriobenzaldehyde.

Molecular Properties

Compound Name2,3,4,5,6-pentadeuteriobenzaldehyde
PubChem CID11159309
Molecular FormulaC7H6O
Molecular Weight111.15 g/mol
Exact Mass111.07
IUPAC Name2,3,4,5,6-pentadeuteriobenzaldehyde
SMILES[2H]c1c([2H])c([2H])c(C=O)c([2H])c1[2H]
InChIInChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i1D,2D,3D,4D,5D
InChIKeyHUMNYLRZRPPJDN-RALIUCGRSA-N
XLogP1.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.15
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentadeuteriobenzaldehyde?
The IUPAC name of 2,3,4,5,6-pentadeuteriobenzaldehyde (CID 11159309) is 2,3,4,5,6-pentadeuteriobenzaldehyde.
What is the SMILES notation for 2,3,4,5,6-pentadeuteriobenzaldehyde?
The canonical SMILES for 2,3,4,5,6-pentadeuteriobenzaldehyde is [2H]c1c([2H])c([2H])c(C=O)c([2H])c1[2H].
What is the InChIKey of 2,3,4,5,6-pentadeuteriobenzaldehyde?
The InChIKey is HUMNYLRZRPPJDN-RALIUCGRSA-N. The full InChI is InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H/i1D,2D,3D,4D,5D.
What are the key properties of 2,3,4,5,6-pentadeuteriobenzaldehyde?
2,3,4,5,6-pentadeuteriobenzaldehyde has a molecular weight of 111.15 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentadeuteriobenzaldehyde is sourced from PubChem (CID 11159309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).