3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde

C14H12O6 — CID 158431021

IUPAC3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde
SMILESO=Cc1ccc(O)c(O)c1.[2H]Oc1ccc(C=O)cc1O[2H]
InChIInChI=1S/2C7H6O3/c2*8-4-5-1-2-6(9)7(10)3-5/h2*1-4,9-10H/i/hD2
InChIKeyHBQRAUJPLJWVDR-ZSJDYOACSA-N
MW278.26 g/mol
LogP1.82
Rot. Bonds4

About 3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde

3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde (PubChem CID 158431021) has the molecular formula C14H12O6 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde.

Molecular Properties

Compound Name3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde
PubChem CID158431021
Molecular FormulaC14H12O6
Molecular Weight278.26 g/mol
Exact Mass278.08
IUPAC Name3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde
SMILESO=Cc1ccc(O)c(O)c1.[2H]Oc1ccc(C=O)cc1O[2H]
InChIInChI=1S/2C7H6O3/c2*8-4-5-1-2-6(9)7(10)3-5/h2*1-4,9-10H/i/hD2
InChIKeyHBQRAUJPLJWVDR-ZSJDYOACSA-N
XLogP1.82
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde?
The IUPAC name of 3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde (CID 158431021) is 3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde.
What is the SMILES notation for 3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde?
The canonical SMILES for 3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde is O=Cc1ccc(O)c(O)c1.[2H]Oc1ccc(C=O)cc1O[2H].
What is the InChIKey of 3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde?
The InChIKey is HBQRAUJPLJWVDR-ZSJDYOACSA-N. The full InChI is InChI=1S/2C7H6O3/c2*8-4-5-1-2-6(9)7(10)3-5/h2*1-4,9-10H/i/hD2.
What are the key properties of 3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde?
3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde has a molecular weight of 278.26 g/mol, XLogP of 1.82, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dideuteriooxybenzaldehyde;3,4-dihydroxybenzaldehyde is sourced from PubChem (CID 158431021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).