6,7-dimethoxy-2-methylnaphthalene-1,4-dione

C13H12O4 — CID 57393805

IUPAC6,7-dimethoxy-2-methylnaphthalene-1,4-dione
SMILESCOc1cc2c(cc1OC)C(=O)C(C)=CC2=O
InChIInChI=1S/C13H12O4/c1-7-4-10(14)8-5-11(16-2)12(17-3)6-9(8)13(7)15/h4-6H,1-3H3
InChIKeyOBUBPDVUFFFDOK-UHFFFAOYSA-N
MW232.23 g/mol
LogP2.03
Rot. Bonds2

About 6,7-dimethoxy-2-methylnaphthalene-1,4-dione

6,7-dimethoxy-2-methylnaphthalene-1,4-dione (PubChem CID 57393805) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is 6,7-dimethoxy-2-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name6,7-dimethoxy-2-methylnaphthalene-1,4-dione
PubChem CID57393805
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name6,7-dimethoxy-2-methylnaphthalene-1,4-dione
SMILESCOc1cc2c(cc1OC)C(=O)C(C)=CC2=O
InChIInChI=1S/C13H12O4/c1-7-4-10(14)8-5-11(16-2)12(17-3)6-9(8)13(7)15/h4-6H,1-3H3
InChIKeyOBUBPDVUFFFDOK-UHFFFAOYSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 52.03
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 6,7-dimethoxy-2-methylnaphthalene-1,4-dione?
The IUPAC name of 6,7-dimethoxy-2-methylnaphthalene-1,4-dione (CID 57393805) is 6,7-dimethoxy-2-methylnaphthalene-1,4-dione.
What is the SMILES notation for 6,7-dimethoxy-2-methylnaphthalene-1,4-dione?
The canonical SMILES for 6,7-dimethoxy-2-methylnaphthalene-1,4-dione is COc1cc2c(cc1OC)C(=O)C(C)=CC2=O.
What is the InChIKey of 6,7-dimethoxy-2-methylnaphthalene-1,4-dione?
The InChIKey is OBUBPDVUFFFDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-7-4-10(14)8-5-11(16-2)12(17-3)6-9(8)13(7)15/h4-6H,1-3H3.
What are the key properties of 6,7-dimethoxy-2-methylnaphthalene-1,4-dione?
6,7-dimethoxy-2-methylnaphthalene-1,4-dione has a molecular weight of 232.23 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-methylnaphthalene-1,4-dione is sourced from PubChem (CID 57393805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).