2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone

C10H4Cl2O4 — CID 131861496

IUPAC2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone
SMILESO=C1C=CC(=O)C2=C1C(=O)C(Cl)C(Cl)C2=O
InChIInChI=1S/C10H4Cl2O4/c11-7-8(12)10(16)6-4(14)2-1-3(13)5(6)9(7)15/h1-2,7-8H
InChIKeyMWUUKEZKPYJFMV-UHFFFAOYSA-N
MW259.04 g/mol
LogP0.36
Rot. Bonds

About 2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone

2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone (PubChem CID 131861496) has the molecular formula C10H4Cl2O4 and a molecular weight of 259.04 g/mol. Its IUPAC name is 2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone.

Molecular Properties

Compound Name2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone
PubChem CID131861496
Molecular FormulaC10H4Cl2O4
Molecular Weight259.04 g/mol
Exact Mass257.95
IUPAC Name2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone
SMILESO=C1C=CC(=O)C2=C1C(=O)C(Cl)C(Cl)C2=O
InChIInChI=1S/C10H4Cl2O4/c11-7-8(12)10(16)6-4(14)2-1-3(13)5(6)9(7)15/h1-2,7-8H
InChIKeyMWUUKEZKPYJFMV-UHFFFAOYSA-N
XLogP0.36
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.04
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydronaphthalene-1,4,5,8-tetrone
CID 521223
1-aminooxypyrrole-2,5-dione
CID 67427905
2,3-diaminocyclohexa-2,5-diene-1,4-dione;dihydrobromide
CID 70601324
2-chloro-3-phenylcyclohexa-2,5-diene-1,4-dione
CID 86013864
tricyclo[6.2.1.02,7]undeca-2(7),4-diene-3,6,11-trione
CID 153284768
(1S,8R)-1,8,9,10,11,11-hexachlorotricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione
CID 11025279
5,8-dichloronaphthalene-1,4-dione
CID 4568698
2,3-bis(4-tert-butylphenyl)cyclohexa-2,5-diene-1,4-dione
CID 150929561
5,5-dichlorocyclopent-3-ene-1,2-dione
CID 53428246
2-chlorocyclohexa-2,5-diene-1,4-dione;hydron
CID 174851627
2-chlorothiophen-3-one
CID 89128659
2-(3,6-dioxocyclohexa-1,4-diene-1-carbonyl)cyclohexa-2,5-diene-1,4-dione
CID 174976881

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone?
The IUPAC name of 2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone (CID 131861496) is 2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone.
What is the SMILES notation for 2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone?
The canonical SMILES for 2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone is O=C1C=CC(=O)C2=C1C(=O)C(Cl)C(Cl)C2=O.
What is the InChIKey of 2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone?
The InChIKey is MWUUKEZKPYJFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2O4/c11-7-8(12)10(16)6-4(14)2-1-3(13)5(6)9(7)15/h1-2,7-8H.
What are the key properties of 2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone?
2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone has a molecular weight of 259.04 g/mol, XLogP of 0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-2,3-dihydronaphthalene-1,4,5,8-tetrone is sourced from PubChem (CID 131861496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).