2,3,5,8-tetrahydroxynaphthalene-1,4-dione

C10H6O6 — CID 135543374

IUPAC2,3,5,8-tetrahydroxynaphthalene-1,4-dione
SMILESO=C1C(O)=C(O)C(=O)c2c(O)ccc(O)c21
InChIInChI=1S/C10H6O6/c11-3-1-2-4(12)6-5(3)7(13)9(15)10(16)8(6)14/h1-2,11-12,15-16H
InChIKeyMECWRBUQZSSVHC-UHFFFAOYSA-N
MW222.15 g/mol
LogP0.80
Rot. Bonds

About 2,3,5,8-tetrahydroxynaphthalene-1,4-dione

2,3,5,8-tetrahydroxynaphthalene-1,4-dione (PubChem CID 135543374) has the molecular formula C10H6O6 and a molecular weight of 222.15 g/mol. Its IUPAC name is 2,3,5,8-tetrahydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2,3,5,8-tetrahydroxynaphthalene-1,4-dione
PubChem CID135543374
Molecular FormulaC10H6O6
Molecular Weight222.15 g/mol
Exact Mass222.02
IUPAC Name2,3,5,8-tetrahydroxynaphthalene-1,4-dione
SMILESO=C1C(O)=C(O)C(=O)c2c(O)ccc(O)c21
InChIInChI=1S/C10H6O6/c11-3-1-2-4(12)6-5(3)7(13)9(15)10(16)8(6)14/h1-2,11-12,15-16H
InChIKeyMECWRBUQZSSVHC-UHFFFAOYSA-N
XLogP0.80
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.15
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,8-tetrahydroxynaphthalene-1,4-dione?
The IUPAC name of 2,3,5,8-tetrahydroxynaphthalene-1,4-dione (CID 135543374) is 2,3,5,8-tetrahydroxynaphthalene-1,4-dione.
What is the SMILES notation for 2,3,5,8-tetrahydroxynaphthalene-1,4-dione?
The canonical SMILES for 2,3,5,8-tetrahydroxynaphthalene-1,4-dione is O=C1C(O)=C(O)C(=O)c2c(O)ccc(O)c21.
What is the InChIKey of 2,3,5,8-tetrahydroxynaphthalene-1,4-dione?
The InChIKey is MECWRBUQZSSVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O6/c11-3-1-2-4(12)6-5(3)7(13)9(15)10(16)8(6)14/h1-2,11-12,15-16H.
What are the key properties of 2,3,5,8-tetrahydroxynaphthalene-1,4-dione?
2,3,5,8-tetrahydroxynaphthalene-1,4-dione has a molecular weight of 222.15 g/mol, XLogP of 0.80, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,8-tetrahydroxynaphthalene-1,4-dione is sourced from PubChem (CID 135543374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).