(E)-2,3-dichlorobut-2-enedioic acid

C4H2Cl2O4 — CID 638128

IUPAC(E)-2,3-dichlorobut-2-enedioic acid
SMILESO=C(O)/C(Cl)=C(\Cl)C(=O)O
InChIInChI=1S/C4H2Cl2O4/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)/b2-1+
InChIKeyPNNFEYPWPCDLOC-OWOJBTEDSA-N
MW184.96 g/mol
LogP0.84
Rot. Bonds2

About (E)-2,3-dichlorobut-2-enedioic acid

(E)-2,3-dichlorobut-2-enedioic acid (PubChem CID 638128) has the molecular formula C4H2Cl2O4 and a molecular weight of 184.96 g/mol. Its IUPAC name is (E)-2,3-dichlorobut-2-enedioic acid.

Molecular Properties

Compound Name(E)-2,3-dichlorobut-2-enedioic acid
PubChem CID638128
Molecular FormulaC4H2Cl2O4
Molecular Weight184.96 g/mol
Exact Mass183.93
IUPAC Name(E)-2,3-dichlorobut-2-enedioic acid
SMILESO=C(O)/C(Cl)=C(\Cl)C(=O)O
InChIInChI=1S/C4H2Cl2O4/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)/b2-1+
InChIKeyPNNFEYPWPCDLOC-OWOJBTEDSA-N
XLogP0.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.96
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-2,3-dichlorobut-2-enedioic acid?
The IUPAC name of (E)-2,3-dichlorobut-2-enedioic acid (CID 638128) is (E)-2,3-dichlorobut-2-enedioic acid.
What is the SMILES notation for (E)-2,3-dichlorobut-2-enedioic acid?
The canonical SMILES for (E)-2,3-dichlorobut-2-enedioic acid is O=C(O)/C(Cl)=C(\Cl)C(=O)O.
What is the InChIKey of (E)-2,3-dichlorobut-2-enedioic acid?
The InChIKey is PNNFEYPWPCDLOC-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H2Cl2O4/c5-1(3(7)8)2(6)4(9)10/h(H,7,8)(H,9,10)/b2-1+.
What are the key properties of (E)-2,3-dichlorobut-2-enedioic acid?
(E)-2,3-dichlorobut-2-enedioic acid has a molecular weight of 184.96 g/mol, XLogP of 0.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichlorobut-2-enedioic acid is sourced from PubChem (CID 638128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).