2,3-dimethoxynaphthalene-1,4-dione

C12H10O4 — CID 3136

IUPAC2,3-dimethoxynaphthalene-1,4-dione
SMILESCOC1=C(OC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10O4/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2/h3-6H,1-2H3
InChIKeyZEGDFCCYTFPECB-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.57
Rot. Bonds2

About 2,3-dimethoxynaphthalene-1,4-dione

2,3-dimethoxynaphthalene-1,4-dione (PubChem CID 3136) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 2,3-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethoxynaphthalene-1,4-dione
PubChem CID3136
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name2,3-dimethoxynaphthalene-1,4-dione
SMILESCOC1=C(OC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10O4/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2/h3-6H,1-2H3
InChIKeyZEGDFCCYTFPECB-UHFFFAOYSA-N
XLogP1.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 2,3-dimethoxynaphthalene-1,4-dione (CID 3136) is 2,3-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2,3-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 2,3-dimethoxynaphthalene-1,4-dione is COC1=C(OC)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2,3-dimethoxynaphthalene-1,4-dione?
The InChIKey is ZEGDFCCYTFPECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-15-11-9(13)7-5-3-4-6-8(7)10(14)12(11)16-2/h3-6H,1-2H3.
What are the key properties of 2,3-dimethoxynaphthalene-1,4-dione?
2,3-dimethoxynaphthalene-1,4-dione has a molecular weight of 218.21 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 3136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).