2,3-dimethylbut-2-enedioyl dichloride

C6H6Cl2O2 — CID 123868279

IUPAC2,3-dimethylbut-2-enedioyl dichloride
SMILESCC(C(=O)Cl)=C(C)C(=O)Cl
InChIInChI=1S/C6H6Cl2O2/c1-3(5(7)9)4(2)6(8)10/h1-2H3
InChIKeySGRILHDTGUOKMG-UHFFFAOYSA-N
MW181.02 g/mol
LogP1.85
Rot. Bonds2

About 2,3-dimethylbut-2-enedioyl dichloride

2,3-dimethylbut-2-enedioyl dichloride (PubChem CID 123868279) has the molecular formula C6H6Cl2O2 and a molecular weight of 181.02 g/mol. Its IUPAC name is 2,3-dimethylbut-2-enedioyl dichloride.

Molecular Properties

Compound Name2,3-dimethylbut-2-enedioyl dichloride
PubChem CID123868279
Molecular FormulaC6H6Cl2O2
Molecular Weight181.02 g/mol
Exact Mass179.97
IUPAC Name2,3-dimethylbut-2-enedioyl dichloride
SMILESCC(C(=O)Cl)=C(C)C(=O)Cl
InChIInChI=1S/C6H6Cl2O2/c1-3(5(7)9)4(2)6(8)10/h1-2H3
InChIKeySGRILHDTGUOKMG-UHFFFAOYSA-N
XLogP1.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.02
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbut-2-enedioyl dichloride?
The IUPAC name of 2,3-dimethylbut-2-enedioyl dichloride (CID 123868279) is 2,3-dimethylbut-2-enedioyl dichloride.
What is the SMILES notation for 2,3-dimethylbut-2-enedioyl dichloride?
The canonical SMILES for 2,3-dimethylbut-2-enedioyl dichloride is CC(C(=O)Cl)=C(C)C(=O)Cl.
What is the InChIKey of 2,3-dimethylbut-2-enedioyl dichloride?
The InChIKey is SGRILHDTGUOKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2O2/c1-3(5(7)9)4(2)6(8)10/h1-2H3.
What are the key properties of 2,3-dimethylbut-2-enedioyl dichloride?
2,3-dimethylbut-2-enedioyl dichloride has a molecular weight of 181.02 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbut-2-enedioyl dichloride is sourced from PubChem (CID 123868279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).