6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione

C12H10O5 — CID 146684220

IUPAC6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2c(cc(O)c(O)c2C)C1=O
InChIInChI=1S/C12H10O5/c1-5-10-6(3-8(14)11(5)15)12(16)9(17-2)4-7(10)13/h3-4,14-15H,1-2H3
InChIKeyKUPAUQHGUZLVLB-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.32
Rot. Bonds1

About 6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione

6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione (PubChem CID 146684220) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione
PubChem CID146684220
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2c(cc(O)c(O)c2C)C1=O
InChIInChI=1S/C12H10O5/c1-5-10-6(3-8(14)11(5)15)12(16)9(17-2)4-7(10)13/h3-4,14-15H,1-2H3
InChIKeyKUPAUQHGUZLVLB-UHFFFAOYSA-N
XLogP1.32
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione?
The IUPAC name of 6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione (CID 146684220) is 6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione.
What is the SMILES notation for 6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione?
The canonical SMILES for 6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione is COC1=CC(=O)c2c(cc(O)c(O)c2C)C1=O.
What is the InChIKey of 6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione?
The InChIKey is KUPAUQHGUZLVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-5-10-6(3-8(14)11(5)15)12(16)9(17-2)4-7(10)13/h3-4,14-15H,1-2H3.
What are the key properties of 6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione?
6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione has a molecular weight of 234.21 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione is sourced from PubChem (CID 146684220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).