2,7,8-trimethoxynaphthalene-1,4-dione

C13H12O5 — CID 71387360

IUPAC2,7,8-trimethoxynaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2ccc(OC)c(OC)c2C1=O
InChIInChI=1S/C13H12O5/c1-16-9-5-4-7-8(14)6-10(17-2)12(15)11(7)13(9)18-3/h4-6H,1-3H3
InChIKeyGZAJIZJOYAMDGX-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.61
Rot. Bonds3

About 2,7,8-trimethoxynaphthalene-1,4-dione

2,7,8-trimethoxynaphthalene-1,4-dione (PubChem CID 71387360) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2,7,8-trimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2,7,8-trimethoxynaphthalene-1,4-dione
PubChem CID71387360
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name2,7,8-trimethoxynaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2ccc(OC)c(OC)c2C1=O
InChIInChI=1S/C13H12O5/c1-16-9-5-4-7-8(14)6-10(17-2)12(15)11(7)13(9)18-3/h4-6H,1-3H3
InChIKeyGZAJIZJOYAMDGX-UHFFFAOYSA-N
XLogP1.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione
CID 23251770
8-hydroxy-2-methoxynaphthalene-1,4-dione
CID 609303
3-chloro-5,8-dimethoxyphenanthrene-1,4-dione
CID 44550924
7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione
CID 168745639
1,2-dimethoxybiphenylene;isocyanic acid
CID 87379313
2,5,6-trimethoxy-9-phenylphenalen-1-one
CID 71356967
1,4-dimethoxybenzo[7]annulen-7-one
CID 11042148
5,7-dichloro-2-methoxynaphthalene-1,4-dione
CID 15029633
2-methoxy-5-(3,4,5-trimethoxyphenyl)cyclohexa-2,5-diene-1,4-dione
CID 10638196
2-[difluoro-(2,3,4,5,6-pentafluorophenyl)methyl]-4,5-dimethoxyisoindole-1,3-dione
CID 87638038
2-[(2,3,4-trimethoxyphenyl)methyl]naphthalene-1,4-dione
CID 118258353
6,7-dimethoxy-2,3-dihydroinden-1-one
CID 15292475

Frequently Asked Questions

What is the IUPAC name of 2,7,8-trimethoxynaphthalene-1,4-dione?
The IUPAC name of 2,7,8-trimethoxynaphthalene-1,4-dione (CID 71387360) is 2,7,8-trimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2,7,8-trimethoxynaphthalene-1,4-dione?
The canonical SMILES for 2,7,8-trimethoxynaphthalene-1,4-dione is COC1=CC(=O)c2ccc(OC)c(OC)c2C1=O.
What is the InChIKey of 2,7,8-trimethoxynaphthalene-1,4-dione?
The InChIKey is GZAJIZJOYAMDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-16-9-5-4-7-8(14)6-10(17-2)12(15)11(7)13(9)18-3/h4-6H,1-3H3.
What are the key properties of 2,7,8-trimethoxynaphthalene-1,4-dione?
2,7,8-trimethoxynaphthalene-1,4-dione has a molecular weight of 248.23 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,8-trimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 71387360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).