8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione

C12H10O4 — CID 5276616

IUPAC8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2cc(C)cc(O)c2C1=O
InChIInChI=1S/C12H10O4/c1-6-3-7-8(13)5-10(16-2)12(15)11(7)9(14)4-6/h3-5,14H,1-2H3
InChIKeyKDBWUCIHUALFON-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.61
Rot. Bonds1

About 8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione

8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione (PubChem CID 5276616) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is 8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione
PubChem CID5276616
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2cc(C)cc(O)c2C1=O
InChIInChI=1S/C12H10O4/c1-6-3-7-8(13)5-10(16-2)12(15)11(7)9(14)4-6/h3-5,14H,1-2H3
InChIKeyKDBWUCIHUALFON-UHFFFAOYSA-N
XLogP1.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.61
H-Bond Donors ≤ 51
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 8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione?
The IUPAC name of 8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione (CID 5276616) is 8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione.
What is the SMILES notation for 8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione?
The canonical SMILES for 8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione is COC1=CC(=O)c2cc(C)cc(O)c2C1=O.
What is the InChIKey of 8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione?
The InChIKey is KDBWUCIHUALFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4/c1-6-3-7-8(13)5-10(16-2)12(15)11(7)9(14)4-6/h3-5,14H,1-2H3.
What are the key properties of 8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione?
8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione has a molecular weight of 218.21 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione is sourced from PubChem (CID 5276616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).