3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde

C16H10O5 — CID 162640478

IUPAC3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde
SMILES[2H]C([2H])([2H])Oc1c(C=O)c(O)cc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3/i1D3
InChIKeyIPDMWUNUULAXLU-FIBGUPNXSA-N
MW285.27 g/mol
LogP1.99
Rot. Bonds3

About 3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde

3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde (PubChem CID 162640478) has the molecular formula C16H10O5 and a molecular weight of 285.27 g/mol. Its IUPAC name is 3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde
PubChem CID162640478
Molecular FormulaC16H10O5
Molecular Weight285.27 g/mol
Exact Mass285.07
IUPAC Name3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde
SMILES[2H]C([2H])([2H])Oc1c(C=O)c(O)cc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3/i1D3
InChIKeyIPDMWUNUULAXLU-FIBGUPNXSA-N
XLogP1.99
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde?
The IUPAC name of 3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde (CID 162640478) is 3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde.
What is the SMILES notation for 3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde?
The canonical SMILES for 3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde is [2H]C([2H])([2H])Oc1c(C=O)c(O)cc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde?
The InChIKey is IPDMWUNUULAXLU-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H10O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-7,18H,1H3/i1D3.
What are the key properties of 3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde?
3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde has a molecular weight of 285.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-9,10-dioxo-1-(trideuteriomethoxy)anthracene-2-carbaldehyde is sourced from PubChem (CID 162640478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).