2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde

C7H6O2 — CID 162704737

IUPAC2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde
SMILES[2H]Oc1c([2H])c([2H])c([2H])c([2H])c1C=O
InChIInChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H/i1D,2D,3D,4D/hD
InChIKeySMQUZDBALVYZAC-HXRFYODMSA-N
MW127.15 g/mol
LogP1.20
Rot. Bonds2

About 2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde

2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde (PubChem CID 162704737) has the molecular formula C7H6O2 and a molecular weight of 127.15 g/mol. Its IUPAC name is 2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde.

Molecular Properties

Compound Name2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde
PubChem CID162704737
Molecular FormulaC7H6O2
Molecular Weight127.15 g/mol
Exact Mass127.07
IUPAC Name2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde
SMILES[2H]Oc1c([2H])c([2H])c([2H])c([2H])c1C=O
InChIInChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H/i1D,2D,3D,4D/hD
InChIKeySMQUZDBALVYZAC-HXRFYODMSA-N
XLogP1.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.15
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-tetradeuterio-6-deuteriooxybenzaldehyde?
The IUPAC name of 2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde (CID 162704737) is 2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde.
What is the SMILES notation for 2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde?
The canonical SMILES for 2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde is [2H]Oc1c([2H])c([2H])c([2H])c([2H])c1C=O.
What is the InChIKey of 2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde?
The InChIKey is SMQUZDBALVYZAC-HXRFYODMSA-N. The full InChI is InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/h1-5,9H/i1D,2D,3D,4D/hD.
What are the key properties of 2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde?
2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde has a molecular weight of 127.15 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetradeuterio-6-deuteriooxybenzaldehyde is sourced from PubChem (CID 162704737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).