bis(2-chloroethyl) (E)-2-chlorobut-2-enedioate

C8H9Cl3O4 — CID 6434756

IUPACbis(2-chloroethyl) (E)-2-chlorobut-2-enedioate
SMILESO=C(/C=C(/Cl)C(=O)OCCCl)OCCCl
InChIInChI=1S/C8H9Cl3O4/c9-1-3-14-7(12)5-6(11)8(13)15-4-2-10/h5H,1-4H2/b6-5+
InChIKeyXUQCASQMCKGRHJ-AATRIKPKSA-N
MW275.51 g/mol
LogP1.67
Rot. Bonds6

About bis(2-chloroethyl) (E)-2-chlorobut-2-enedioate

bis(2-chloroethyl) (E)-2-chlorobut-2-enedioate (PubChem CID 6434756) has the molecular formula C8H9Cl3O4 and a molecular weight of 275.51 g/mol. Its IUPAC name is bis(2-chloroethyl) (E)-2-chlorobut-2-enedioate.

Molecular Properties

Compound Namebis(2-chloroethyl) (E)-2-chlorobut-2-enedioate
PubChem CID6434756
Molecular FormulaC8H9Cl3O4
Molecular Weight275.51 g/mol
Exact Mass273.96
IUPAC Namebis(2-chloroethyl) (E)-2-chlorobut-2-enedioate
SMILESO=C(/C=C(/Cl)C(=O)OCCCl)OCCCl
InChIInChI=1S/C8H9Cl3O4/c9-1-3-14-7(12)5-6(11)8(13)15-4-2-10/h5H,1-4H2/b6-5+
InChIKeyXUQCASQMCKGRHJ-AATRIKPKSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.51
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethyl) (E)-2-chlorobut-2-enedioate?
The IUPAC name of bis(2-chloroethyl) (E)-2-chlorobut-2-enedioate (CID 6434756) is bis(2-chloroethyl) (E)-2-chlorobut-2-enedioate.
What is the SMILES notation for bis(2-chloroethyl) (E)-2-chlorobut-2-enedioate?
The canonical SMILES for bis(2-chloroethyl) (E)-2-chlorobut-2-enedioate is O=C(/C=C(/Cl)C(=O)OCCCl)OCCCl.
What is the InChIKey of bis(2-chloroethyl) (E)-2-chlorobut-2-enedioate?
The InChIKey is XUQCASQMCKGRHJ-AATRIKPKSA-N. The full InChI is InChI=1S/C8H9Cl3O4/c9-1-3-14-7(12)5-6(11)8(13)15-4-2-10/h5H,1-4H2/b6-5+.
What are the key properties of bis(2-chloroethyl) (E)-2-chlorobut-2-enedioate?
bis(2-chloroethyl) (E)-2-chlorobut-2-enedioate has a molecular weight of 275.51 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl) (E)-2-chlorobut-2-enedioate is sourced from PubChem (CID 6434756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).