(Z)-2,3-dichloro-4-oxobut-2-enoic acid

C4H2Cl2O3 — CID 2771871

IUPAC(Z)-2,3-dichloro-4-oxobut-2-enoic acid
SMILESO=C/C(Cl)=C(/Cl)C(=O)O
InChIInChI=1S/C4H2Cl2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-
InChIKeyLUMLZKVIXLWTCI-IHWYPQMZSA-N
MW168.96 g/mol
LogP0.96
Rot. Bonds2

About (Z)-2,3-dichloro-4-oxobut-2-enoic acid

(Z)-2,3-dichloro-4-oxobut-2-enoic acid (PubChem CID 2771871) has the molecular formula C4H2Cl2O3 and a molecular weight of 168.96 g/mol. Its IUPAC name is (Z)-2,3-dichloro-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dichloro-4-oxobut-2-enoic acid
PubChem CID2771871
Molecular FormulaC4H2Cl2O3
Molecular Weight168.96 g/mol
Exact Mass167.94
IUPAC Name(Z)-2,3-dichloro-4-oxobut-2-enoic acid
SMILESO=C/C(Cl)=C(/Cl)C(=O)O
InChIInChI=1S/C4H2Cl2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-
InChIKeyLUMLZKVIXLWTCI-IHWYPQMZSA-N
XLogP0.96
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.96
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dichloro-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2,3-dichloro-4-oxobut-2-enoic acid (CID 2771871) is (Z)-2,3-dichloro-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dichloro-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2,3-dichloro-4-oxobut-2-enoic acid is O=C/C(Cl)=C(/Cl)C(=O)O.
What is the InChIKey of (Z)-2,3-dichloro-4-oxobut-2-enoic acid?
The InChIKey is LUMLZKVIXLWTCI-IHWYPQMZSA-N. The full InChI is InChI=1S/C4H2Cl2O3/c5-2(1-7)3(6)4(8)9/h1H,(H,8,9)/b3-2-.
What are the key properties of (Z)-2,3-dichloro-4-oxobut-2-enoic acid?
(Z)-2,3-dichloro-4-oxobut-2-enoic acid has a molecular weight of 168.96 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dichloro-4-oxobut-2-enoic acid is sourced from PubChem (CID 2771871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).