6-hydroxy-2,3-dimethylnaphthalene-1,4-dione

C12H10O3 — CID 86718674

IUPAC6-hydroxy-2,3-dimethylnaphthalene-1,4-dione
SMILESCC1=C(C)C(=O)c2cc(O)ccc2C1=O
InChIInChI=1S/C12H10O3/c1-6-7(2)12(15)10-5-8(13)3-4-9(10)11(6)14/h3-5,13H,1-2H3
InChIKeyQODFUARACZBZNR-UHFFFAOYSA-N
MW202.21 g/mol
LogP2.11
Rot. Bonds

About 6-hydroxy-2,3-dimethylnaphthalene-1,4-dione

6-hydroxy-2,3-dimethylnaphthalene-1,4-dione (PubChem CID 86718674) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is 6-hydroxy-2,3-dimethylnaphthalene-1,4-dione.

Molecular Properties

Compound Name6-hydroxy-2,3-dimethylnaphthalene-1,4-dione
PubChem CID86718674
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name6-hydroxy-2,3-dimethylnaphthalene-1,4-dione
SMILESCC1=C(C)C(=O)c2cc(O)ccc2C1=O
InChIInChI=1S/C12H10O3/c1-6-7(2)12(15)10-5-8(13)3-4-9(10)11(6)14/h3-5,13H,1-2H3
InChIKeyQODFUARACZBZNR-UHFFFAOYSA-N
XLogP2.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.11
H-Bond Donors ≤ 51
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 6-hydroxy-2,3-dimethylnaphthalene-1,4-dione?
The IUPAC name of 6-hydroxy-2,3-dimethylnaphthalene-1,4-dione (CID 86718674) is 6-hydroxy-2,3-dimethylnaphthalene-1,4-dione.
What is the SMILES notation for 6-hydroxy-2,3-dimethylnaphthalene-1,4-dione?
The canonical SMILES for 6-hydroxy-2,3-dimethylnaphthalene-1,4-dione is CC1=C(C)C(=O)c2cc(O)ccc2C1=O.
What is the InChIKey of 6-hydroxy-2,3-dimethylnaphthalene-1,4-dione?
The InChIKey is QODFUARACZBZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3/c1-6-7(2)12(15)10-5-8(13)3-4-9(10)11(6)14/h3-5,13H,1-2H3.
What are the key properties of 6-hydroxy-2,3-dimethylnaphthalene-1,4-dione?
6-hydroxy-2,3-dimethylnaphthalene-1,4-dione has a molecular weight of 202.21 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,3-dimethylnaphthalene-1,4-dione is sourced from PubChem (CID 86718674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).