5,8-dichloronaphthalene-1,4-dione

C10H4Cl2O2 — CID 4568698

IUPAC5,8-dichloronaphthalene-1,4-dione
SMILESO=C1C=CC(=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C10H4Cl2O2/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4H
InChIKeyNHYUJRXKHQQVCH-UHFFFAOYSA-N
MW227.05 g/mol
LogP2.93
Rot. Bonds

About 5,8-dichloronaphthalene-1,4-dione

5,8-dichloronaphthalene-1,4-dione (PubChem CID 4568698) has the molecular formula C10H4Cl2O2 and a molecular weight of 227.05 g/mol. Its IUPAC name is 5,8-dichloronaphthalene-1,4-dione.

Molecular Properties

Compound Name5,8-dichloronaphthalene-1,4-dione
PubChem CID4568698
Molecular FormulaC10H4Cl2O2
Molecular Weight227.05 g/mol
Exact Mass225.96
IUPAC Name5,8-dichloronaphthalene-1,4-dione
SMILESO=C1C=CC(=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C10H4Cl2O2/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4H
InChIKeyNHYUJRXKHQQVCH-UHFFFAOYSA-N
XLogP2.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.05
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,8-dichloronaphthalene-1,4-dione?
The IUPAC name of 5,8-dichloronaphthalene-1,4-dione (CID 4568698) is 5,8-dichloronaphthalene-1,4-dione.
What is the SMILES notation for 5,8-dichloronaphthalene-1,4-dione?
The canonical SMILES for 5,8-dichloronaphthalene-1,4-dione is O=C1C=CC(=O)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of 5,8-dichloronaphthalene-1,4-dione?
The InChIKey is NHYUJRXKHQQVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2O2/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4H.
What are the key properties of 5,8-dichloronaphthalene-1,4-dione?
5,8-dichloronaphthalene-1,4-dione has a molecular weight of 227.05 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloronaphthalene-1,4-dione is sourced from PubChem (CID 4568698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).