(E)-but-2-enedioic acid;molecular chlorine

C4H4Cl2O4 — CID 170566018

IUPAC(E)-but-2-enedioic acid;molecular chlorine
SMILESClCl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.Cl2/c5-3(6)1-2-4(7)8;1-2/h1-2H,(H,5,6)(H,7,8);/b2-1+;
InChIKeyKDIKZGLBHADGOF-TYYBGVCCSA-N
MW186.98 g/mol
LogP1.09
Rot. Bonds2

About (E)-but-2-enedioic acid;molecular chlorine

(E)-but-2-enedioic acid;molecular chlorine (PubChem CID 170566018) has the molecular formula C4H4Cl2O4 and a molecular weight of 186.98 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;molecular chlorine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;molecular chlorine
PubChem CID170566018
Molecular FormulaC4H4Cl2O4
Molecular Weight186.98 g/mol
Exact Mass185.95
IUPAC Name(E)-but-2-enedioic acid;molecular chlorine
SMILESClCl.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C4H4O4.Cl2/c5-3(6)1-2-4(7)8;1-2/h1-2H,(H,5,6)(H,7,8);/b2-1+;
InChIKeyKDIKZGLBHADGOF-TYYBGVCCSA-N
XLogP1.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.98
LogP ≤ 51.09
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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Related Compounds

(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
CID 87121555
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;hydrate
CID 86620054
CID 76552400
CID 76552400
(Z)-but-2-enedioic acid;gold
CID 174837134
but-2-enedioic acid;dihydrate
CID 76541248
azane;bis((E)-but-2-enedioic acid)
CID 87996706
(Z)-but-2-enedioic acid;neodymium
CID 87072249

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;molecular chlorine?
The IUPAC name of (E)-but-2-enedioic acid;molecular chlorine (CID 170566018) is (E)-but-2-enedioic acid;molecular chlorine.
What is the SMILES notation for (E)-but-2-enedioic acid;molecular chlorine?
The canonical SMILES for (E)-but-2-enedioic acid;molecular chlorine is ClCl.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;molecular chlorine?
The InChIKey is KDIKZGLBHADGOF-TYYBGVCCSA-N. The full InChI is InChI=1S/C4H4O4.Cl2/c5-3(6)1-2-4(7)8;1-2/h1-2H,(H,5,6)(H,7,8);/b2-1+;.
What are the key properties of (E)-but-2-enedioic acid;molecular chlorine?
(E)-but-2-enedioic acid;molecular chlorine has a molecular weight of 186.98 g/mol, XLogP of 1.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;molecular chlorine is sourced from PubChem (CID 170566018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).