2,3-dichlorobut-2-enoic acid

C4H4Cl2O2 — CID 54317520

IUPAC2,3-dichlorobut-2-enoic acid
SMILESCC(Cl)=C(Cl)C(=O)O
InChIInChI=1S/C4H4Cl2O2/c1-2(5)3(6)4(7)8/h1H3,(H,7,8)
InChIKeySPGUWQVKUFZXJJ-UHFFFAOYSA-N
MW154.98 g/mol
LogP1.78
Rot. Bonds1

About 2,3-dichlorobut-2-enoic acid

2,3-dichlorobut-2-enoic acid (PubChem CID 54317520) has the molecular formula C4H4Cl2O2 and a molecular weight of 154.98 g/mol. Its IUPAC name is 2,3-dichlorobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dichlorobut-2-enoic acid
PubChem CID54317520
Molecular FormulaC4H4Cl2O2
Molecular Weight154.98 g/mol
Exact Mass153.96
IUPAC Name2,3-dichlorobut-2-enoic acid
SMILESCC(Cl)=C(Cl)C(=O)O
InChIInChI=1S/C4H4Cl2O2/c1-2(5)3(6)4(7)8/h1H3,(H,7,8)
InChIKeySPGUWQVKUFZXJJ-UHFFFAOYSA-N
XLogP1.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.98
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichlorobut-2-enoic acid?
The IUPAC name of 2,3-dichlorobut-2-enoic acid (CID 54317520) is 2,3-dichlorobut-2-enoic acid.
What is the SMILES notation for 2,3-dichlorobut-2-enoic acid?
The canonical SMILES for 2,3-dichlorobut-2-enoic acid is CC(Cl)=C(Cl)C(=O)O.
What is the InChIKey of 2,3-dichlorobut-2-enoic acid?
The InChIKey is SPGUWQVKUFZXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2O2/c1-2(5)3(6)4(7)8/h1H3,(H,7,8).
What are the key properties of 2,3-dichlorobut-2-enoic acid?
2,3-dichlorobut-2-enoic acid has a molecular weight of 154.98 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichlorobut-2-enoic acid is sourced from PubChem (CID 54317520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).