5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione

C12H10O3 — CID 162641575

IUPAC5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione
SMILES[2H]C([2H])([2H])C1=CC(=O)c2c(OC)cccc2C1=O
InChIInChI=1S/C12H10O3/c1-7-6-9(13)11-8(12(7)14)4-3-5-10(11)15-2/h3-6H,1-2H3/i1D3
InChIKeyITNOIFSYUBMQKB-FIBGUPNXSA-N
MW205.23 g/mol
LogP2.02
Rot. Bonds2

About 5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione

5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione (PubChem CID 162641575) has the molecular formula C12H10O3 and a molecular weight of 205.23 g/mol. Its IUPAC name is 5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione
PubChem CID162641575
Molecular FormulaC12H10O3
Molecular Weight205.23 g/mol
Exact Mass205.08
IUPAC Name5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione
SMILES[2H]C([2H])([2H])C1=CC(=O)c2c(OC)cccc2C1=O
InChIInChI=1S/C12H10O3/c1-7-6-9(13)11-8(12(7)14)4-3-5-10(11)15-2/h3-6H,1-2H3/i1D3
InChIKeyITNOIFSYUBMQKB-FIBGUPNXSA-N
XLogP2.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethoxyfluoren-9-one
CID 19594782
2,3-dimethoxy-5-(trideuteriomethyl)cyclohexa-2,5-diene-1,4-dione
CID 10559424
5-methoxy-2-(4-methylphenoxy)naphthalene-1,4-dione
CID 122185484
2-heptyl-5-methoxynaphthalene-1,4-dione
CID 86065569
methyl (E)-3-(5-methoxy-1,4-dioxonaphthalen-2-yl)prop-2-enoate
CID 170895316
5-methoxy-2-(5-methoxy-3-methyl-1,4-dioxonaphthalen-2-yl)-3-methylnaphthalene-1,4-dione
CID 633617
5-(4-iodobutoxy)-7-[(5-methoxy-1,4-dioxonaphthalen-2-yl)methyl]-2-methylnaphthalene-1,4-dione
CID 138700696
2-bromo-3-(dimethylamino)-5-methoxynaphthalene-1,4-dione
CID 10425468
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278
(6-methyl-5,8-dioxonaphthalen-1-yl) tetradecanoate
CID 127037031
5-methoxy-2-[2-methoxy-4-methyl-6-[(E)-3-oxobut-1-enyl]phenyl]naphthalene-1,4-dione
CID 10667235
5-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),4(9),5,7,13-pentaene-3,10-dione
CID 85139008

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione?
The IUPAC name of 5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione (CID 162641575) is 5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione.
What is the SMILES notation for 5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione?
The canonical SMILES for 5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione is [2H]C([2H])([2H])C1=CC(=O)c2c(OC)cccc2C1=O.
What is the InChIKey of 5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione?
The InChIKey is ITNOIFSYUBMQKB-FIBGUPNXSA-N. The full InChI is InChI=1S/C12H10O3/c1-7-6-9(13)11-8(12(7)14)4-3-5-10(11)15-2/h3-6H,1-2H3/i1D3.
What are the key properties of 5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione?
5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione has a molecular weight of 205.23 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(trideuteriomethyl)naphthalene-1,4-dione is sourced from PubChem (CID 162641575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).