6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione

C10H7ClO6 — CID 13255308

IUPAC6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione
SMILESO=C1c2ccc(Cl)cc2C(=O)C(O)(O)C1(O)O
InChIInChI=1S/C10H7ClO6/c11-4-1-2-5-6(3-4)8(13)10(16,17)9(14,15)7(5)12/h1-3,14-17H
InChIKeyNYHSRGLXTUXXSY-UHFFFAOYSA-N
MW258.61 g/mol
LogP-0.92
Rot. Bonds

About 6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione

6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione (PubChem CID 13255308) has the molecular formula C10H7ClO6 and a molecular weight of 258.61 g/mol. Its IUPAC name is 6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione
PubChem CID13255308
Molecular FormulaC10H7ClO6
Molecular Weight258.61 g/mol
Exact Mass257.99
IUPAC Name6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione
SMILESO=C1c2ccc(Cl)cc2C(=O)C(O)(O)C1(O)O
InChIInChI=1S/C10H7ClO6/c11-4-1-2-5-6(3-4)8(13)10(16,17)9(14,15)7(5)12/h1-3,14-17H
InChIKeyNYHSRGLXTUXXSY-UHFFFAOYSA-N
XLogP-0.92
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.61
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione?
The IUPAC name of 6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione (CID 13255308) is 6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione.
What is the SMILES notation for 6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione?
The canonical SMILES for 6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione is O=C1c2ccc(Cl)cc2C(=O)C(O)(O)C1(O)O.
What is the InChIKey of 6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione?
The InChIKey is NYHSRGLXTUXXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO6/c11-4-1-2-5-6(3-4)8(13)10(16,17)9(14,15)7(5)12/h1-3,14-17H.
What are the key properties of 6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione?
6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione has a molecular weight of 258.61 g/mol, XLogP of -0.92, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,2,3,3-tetrahydroxynaphthalene-1,4-dione is sourced from PubChem (CID 13255308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).