5-methoxy-7-methylnaphthalene-1,4-dione

C12H10O3 — CID 11830482

IUPAC5-methoxy-7-methylnaphthalene-1,4-dione
SMILESCOc1cc(C)cc2c1C(=O)C=CC2=O
InChIInChI=1S/C12H10O3/c1-7-5-8-9(13)3-4-10(14)12(8)11(6-7)15-2/h3-6H,1-2H3
InChIKeyCRXUROREGJAECD-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.94
Rot. Bonds1

About 5-methoxy-7-methylnaphthalene-1,4-dione

5-methoxy-7-methylnaphthalene-1,4-dione (PubChem CID 11830482) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is 5-methoxy-7-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5-methoxy-7-methylnaphthalene-1,4-dione
PubChem CID11830482
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name5-methoxy-7-methylnaphthalene-1,4-dione
SMILESCOc1cc(C)cc2c1C(=O)C=CC2=O
InChIInChI=1S/C12H10O3/c1-7-5-8-9(13)3-4-10(14)12(8)11(6-7)15-2/h3-6H,1-2H3
InChIKeyCRXUROREGJAECD-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-7-methylnaphthalene-1,4-dione?
The IUPAC name of 5-methoxy-7-methylnaphthalene-1,4-dione (CID 11830482) is 5-methoxy-7-methylnaphthalene-1,4-dione.
What is the SMILES notation for 5-methoxy-7-methylnaphthalene-1,4-dione?
The canonical SMILES for 5-methoxy-7-methylnaphthalene-1,4-dione is COc1cc(C)cc2c1C(=O)C=CC2=O.
What is the InChIKey of 5-methoxy-7-methylnaphthalene-1,4-dione?
The InChIKey is CRXUROREGJAECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3/c1-7-5-8-9(13)3-4-10(14)12(8)11(6-7)15-2/h3-6H,1-2H3.
What are the key properties of 5-methoxy-7-methylnaphthalene-1,4-dione?
5-methoxy-7-methylnaphthalene-1,4-dione has a molecular weight of 202.21 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-7-methylnaphthalene-1,4-dione is sourced from PubChem (CID 11830482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).