2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one

C8H8Cl2O2 — CID 10104455

IUPAC2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
SMILESC=C(C)CC1(O)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2O2/c1-4(2)3-8(12)6(10)5(9)7(8)11/h12H,1,3H2,2H3
InChIKeyYPFMOZGJHFTHBH-UHFFFAOYSA-N
MW207.06 g/mol
LogP1.96
Rot. Bonds2

About 2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one

2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one (PubChem CID 10104455) has the molecular formula C8H8Cl2O2 and a molecular weight of 207.06 g/mol. Its IUPAC name is 2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
PubChem CID10104455
Molecular FormulaC8H8Cl2O2
Molecular Weight207.06 g/mol
Exact Mass205.99
IUPAC Name2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
SMILESC=C(C)CC1(O)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2O2/c1-4(2)3-8(12)6(10)5(9)7(8)11/h12H,1,3H2,2H3
InChIKeyYPFMOZGJHFTHBH-UHFFFAOYSA-N
XLogP1.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.06
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one?
The IUPAC name of 2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one (CID 10104455) is 2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one.
What is the SMILES notation for 2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one?
The canonical SMILES for 2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one is C=C(C)CC1(O)C(=O)C(Cl)=C1Cl.
What is the InChIKey of 2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one?
The InChIKey is YPFMOZGJHFTHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O2/c1-4(2)3-8(12)6(10)5(9)7(8)11/h12H,1,3H2,2H3.
What are the key properties of 2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one?
2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one has a molecular weight of 207.06 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-hydroxy-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one is sourced from PubChem (CID 10104455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).