bis(chloromethyl) but-2-enedioate

C6H6Cl2O4 — CID 57287087

IUPACbis(chloromethyl) but-2-enedioate
SMILESO=C(C=CC(=O)OCCl)OCCl
InChIInChI=1S/C6H6Cl2O4/c7-3-11-5(9)1-2-6(10)12-4-8/h1-2H,3-4H2
InChIKeyQYISGNFYLULALV-UHFFFAOYSA-N
MW213.02 g/mol
LogP1.02
Rot. Bonds4

About bis(chloromethyl) but-2-enedioate

bis(chloromethyl) but-2-enedioate (PubChem CID 57287087) has the molecular formula C6H6Cl2O4 and a molecular weight of 213.02 g/mol. Its IUPAC name is bis(chloromethyl) but-2-enedioate.

Molecular Properties

Compound Namebis(chloromethyl) but-2-enedioate
PubChem CID57287087
Molecular FormulaC6H6Cl2O4
Molecular Weight213.02 g/mol
Exact Mass211.96
IUPAC Namebis(chloromethyl) but-2-enedioate
SMILESO=C(C=CC(=O)OCCl)OCCl
InChIInChI=1S/C6H6Cl2O4/c7-3-11-5(9)1-2-6(10)12-4-8/h1-2H,3-4H2
InChIKeyQYISGNFYLULALV-UHFFFAOYSA-N
XLogP1.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.02
LogP ≤ 51.02
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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Related Compounds

chloromethyl (2E,4E)-hexa-2,4-dienoate
CID 88646612
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
bis(2-hydroxyethyl) (E)-but-2-enedioate
CID 14094562
diethyl (Z)-but-2-enedioate;bis(rutherfordium)
CID 59879583
(E)-4-[2-[(E)-3-carboxyprop-2-enoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 6436495
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436
(Z)-4-(2-hydroxyethoxy)-4-oxobut-2-enoate
CID 59904350
calcium (E)-4-ethoxy-4-oxobut-2-enoate
CID 22568505
cadmium;(Z)-4-ethoxy-4-oxobut-2-enoate
CID 175407856
diethyl (Z)-but-2-enedioate;ethanol
CID 161113311
ethyl 4-chlorobut-2-enoate
CID 71354151

Frequently Asked Questions

What is the IUPAC name of bis(chloromethyl) but-2-enedioate?
The IUPAC name of bis(chloromethyl) but-2-enedioate (CID 57287087) is bis(chloromethyl) but-2-enedioate.
What is the SMILES notation for bis(chloromethyl) but-2-enedioate?
The canonical SMILES for bis(chloromethyl) but-2-enedioate is O=C(C=CC(=O)OCCl)OCCl.
What is the InChIKey of bis(chloromethyl) but-2-enedioate?
The InChIKey is QYISGNFYLULALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2O4/c7-3-11-5(9)1-2-6(10)12-4-8/h1-2H,3-4H2.
What are the key properties of bis(chloromethyl) but-2-enedioate?
bis(chloromethyl) but-2-enedioate has a molecular weight of 213.02 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chloromethyl) but-2-enedioate is sourced from PubChem (CID 57287087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).