(Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide

C4H4Cl2O6 — CID 87327859

IUPAC(Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide
SMILESO=C(O)/C(Cl)=C(/Cl)C(=O)O.OO
InChIInChI=1S/C4H2Cl2O4.H2O2/c5-1(3(7)8)2(6)4(9)10;1-2/h(H,7,8)(H,9,10);1-2H/b2-1-;
InChIKeyCCTMHXOVLPFTDY-ODZAUARKSA-N
MW218.98 g/mol
LogP0.86
Rot. Bonds2

About (Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide

(Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide (PubChem CID 87327859) has the molecular formula C4H4Cl2O6 and a molecular weight of 218.98 g/mol. Its IUPAC name is (Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide.

Molecular Properties

Compound Name(Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide
PubChem CID87327859
Molecular FormulaC4H4Cl2O6
Molecular Weight218.98 g/mol
Exact Mass217.94
IUPAC Name(Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide
SMILESO=C(O)/C(Cl)=C(/Cl)C(=O)O.OO
InChIInChI=1S/C4H2Cl2O4.H2O2/c5-1(3(7)8)2(6)4(9)10;1-2/h(H,7,8)(H,9,10);1-2H/b2-1-;
InChIKeyCCTMHXOVLPFTDY-ODZAUARKSA-N
XLogP0.86
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.98
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide?
The IUPAC name of (Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide (CID 87327859) is (Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide.
What is the SMILES notation for (Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide?
The canonical SMILES for (Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide is O=C(O)/C(Cl)=C(/Cl)C(=O)O.OO.
What is the InChIKey of (Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide?
The InChIKey is CCTMHXOVLPFTDY-ODZAUARKSA-N. The full InChI is InChI=1S/C4H2Cl2O4.H2O2/c5-1(3(7)8)2(6)4(9)10;1-2/h(H,7,8)(H,9,10);1-2H/b2-1-;.
What are the key properties of (Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide?
(Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide has a molecular weight of 218.98 g/mol, XLogP of 0.86, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dichlorobut-2-enedioic acid;hydrogen peroxide is sourced from PubChem (CID 87327859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).