2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol

C16H8Cl4O3 — CID 175429838

IUPAC2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol
SMILESO=C1C(Cl)=C(Cl)C(=O)c2ccccc21.Oc1cccc(Cl)c1Cl
InChIInChI=1S/C10H4Cl2O2.C6H4Cl2O/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13;7-4-2-1-3-5(9)6(4)8/h1-4H;1-3,9H
InChIKeyULRNNKLUVNIDPT-UHFFFAOYSA-N
MW390.05 g/mol
LogP5.45
Rot. Bonds

About 2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol

2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol (PubChem CID 175429838) has the molecular formula C16H8Cl4O3 and a molecular weight of 390.05 g/mol. Its IUPAC name is 2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol.

Molecular Properties

Compound Name2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol
PubChem CID175429838
Molecular FormulaC16H8Cl4O3
Molecular Weight390.05 g/mol
Exact Mass387.92
IUPAC Name2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol
SMILESO=C1C(Cl)=C(Cl)C(=O)c2ccccc21.Oc1cccc(Cl)c1Cl
InChIInChI=1S/C10H4Cl2O2.C6H4Cl2O/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13;7-4-2-1-3-5(9)6(4)8/h1-4H;1-3,9H
InChIKeyULRNNKLUVNIDPT-UHFFFAOYSA-N
XLogP5.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.05
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol?
The IUPAC name of 2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol (CID 175429838) is 2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol.
What is the SMILES notation for 2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol?
The canonical SMILES for 2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol is O=C1C(Cl)=C(Cl)C(=O)c2ccccc21.Oc1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol?
The InChIKey is ULRNNKLUVNIDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2O2.C6H4Cl2O/c11-7-8(12)10(14)6-4-2-1-3-5(6)9(7)13;7-4-2-1-3-5(9)6(4)8/h1-4H;1-3,9H.
What are the key properties of 2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol?
2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol has a molecular weight of 390.05 g/mol, XLogP of 5.45, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloronaphthalene-1,4-dione;2,3-dichlorophenol is sourced from PubChem (CID 175429838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).