4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione

C12H10O5 — CID 616426

IUPAC4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione
SMILESCOc1c(O)ccc2c1C(=O)C(=O)C(C)=C2O
InChIInChI=1S/C12H10O5/c1-5-9(14)6-3-4-7(13)12(17-2)8(6)11(16)10(5)15/h3-4,13-14H,1-2H3
InChIKeyLFPOBBCDOOOYQA-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.46
Rot. Bonds1

About 4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione

4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione (PubChem CID 616426) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is 4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione.

Molecular Properties

Compound Name4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione
PubChem CID616426
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Name4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione
SMILESCOc1c(O)ccc2c1C(=O)C(=O)C(C)=C2O
InChIInChI=1S/C12H10O5/c1-5-9(14)6-3-4-7(13)12(17-2)8(6)11(16)10(5)15/h3-4,13-14H,1-2H3
InChIKeyLFPOBBCDOOOYQA-UHFFFAOYSA-N
XLogP1.46
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 ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-3,8-dimethoxyphenanthrene-1,4-dione
CID 23251770
6,7-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione
CID 86142829
5,8-dihydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione
CID 162987368
4-chloro-2-methoxy-3-methylphenol
CID 124706065
3,6-dihydroxy-2-methoxybenzoic acid
CID 15647609
3-hydroxy-2-methoxycyclohepta-2,4,6-trien-1-one
CID 2755139
1,3,8-trihydroxy-2-methoxy-7-methylanthracene-9,10-dione
CID 25203826
3-hydroxy-2-methoxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
CID 2755140
3-fluoro-2-methoxy-4-methylphenol
CID 164891079
2,8-dihydroxy-1,7-dimethoxy-3-methylanthracene-9,10-dione
CID 122196300
1-hydroxy-4,5,8-tris(4-methoxyphenyl)anthracene-9,10-dione
CID 122206276
2,3-dimethoxy-4-methylphenol;propane
CID 143012581

Frequently Asked Questions

What is the IUPAC name of 4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione?
The IUPAC name of 4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione (CID 616426) is 4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione.
What is the SMILES notation for 4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione?
The canonical SMILES for 4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione is COc1c(O)ccc2c1C(=O)C(=O)C(C)=C2O.
What is the InChIKey of 4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione?
The InChIKey is LFPOBBCDOOOYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-5-9(14)6-3-4-7(13)12(17-2)8(6)11(16)10(5)15/h3-4,13-14H,1-2H3.
What are the key properties of 4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione?
4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione has a molecular weight of 234.21 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dihydroxy-8-methoxy-3-methylnaphthalene-1,2-dione is sourced from PubChem (CID 616426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).