2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione

C13H10Cl2O3 — CID 5351233

IUPAC2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione
SMILESO=C1c2ccccc2C(=O)C(CC=C(Cl)Cl)C1O
InChIInChI=1S/C13H10Cl2O3/c14-10(15)6-5-9-11(16)7-3-1-2-4-8(7)12(17)13(9)18/h1-4,6,9,13,18H,5H2
InChIKeyTVKAVTYTHYWIAG-UHFFFAOYSA-N
MW285.13 g/mol
LogP2.75
Rot. Bonds2

About 2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione

2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione (PubChem CID 5351233) has the molecular formula C13H10Cl2O3 and a molecular weight of 285.13 g/mol. Its IUPAC name is 2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione
PubChem CID5351233
Molecular FormulaC13H10Cl2O3
Molecular Weight285.13 g/mol
Exact Mass284.00
IUPAC Name2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione
SMILESO=C1c2ccccc2C(=O)C(CC=C(Cl)Cl)C1O
InChIInChI=1S/C13H10Cl2O3/c14-10(15)6-5-9-11(16)7-3-1-2-4-8(7)12(17)13(9)18/h1-4,6,9,13,18H,5H2
InChIKeyTVKAVTYTHYWIAG-UHFFFAOYSA-N
XLogP2.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione?
The IUPAC name of 2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione (CID 5351233) is 2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione.
What is the SMILES notation for 2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione?
The canonical SMILES for 2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione is O=C1c2ccccc2C(=O)C(CC=C(Cl)Cl)C1O.
What is the InChIKey of 2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione?
The InChIKey is TVKAVTYTHYWIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2O3/c14-10(15)6-5-9-11(16)7-3-1-2-4-8(7)12(17)13(9)18/h1-4,6,9,13,18H,5H2.
What are the key properties of 2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione?
2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione has a molecular weight of 285.13 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dichloroprop-2-enyl)-3-hydroxy-2,3-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 5351233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).