3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione

C11H8O6 — CID 138399541

IUPAC3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione
SMILESCc1cc(O)c2c(c1O)C(=O)C(=O)C(O)=C2O
InChIInChI=1S/C11H8O6/c1-3-2-4(12)5-6(7(3)13)9(15)11(17)10(16)8(5)14/h2,12-14,16H,1H3
InChIKeyIQPFXYNGRYHVKO-UHFFFAOYSA-N
MW236.18 g/mol
LogP0.96
Rot. Bonds

About 3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione

3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione (PubChem CID 138399541) has the molecular formula C11H8O6 and a molecular weight of 236.18 g/mol. Its IUPAC name is 3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione.

Molecular Properties

Compound Name3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione
PubChem CID138399541
Molecular FormulaC11H8O6
Molecular Weight236.18 g/mol
Exact Mass236.03
IUPAC Name3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione
SMILESCc1cc(O)c2c(c1O)C(=O)C(=O)C(O)=C2O
InChIInChI=1S/C11H8O6/c1-3-2-4(12)5-6(7(3)13)9(15)11(17)10(16)8(5)14/h2,12-14,16H,1H3
InChIKeyIQPFXYNGRYHVKO-UHFFFAOYSA-N
XLogP0.96
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione?
The IUPAC name of 3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione (CID 138399541) is 3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione.
What is the SMILES notation for 3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione?
The canonical SMILES for 3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione is Cc1cc(O)c2c(c1O)C(=O)C(=O)C(O)=C2O.
What is the InChIKey of 3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione?
The InChIKey is IQPFXYNGRYHVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O6/c1-3-2-4(12)5-6(7(3)13)9(15)11(17)10(16)8(5)14/h2,12-14,16H,1H3.
What are the key properties of 3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione?
3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione has a molecular weight of 236.18 g/mol, XLogP of 0.96, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione is sourced from PubChem (CID 138399541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).