bis(bromomethyl) propanedioate

C5H6Br2O4 — CID 159444620

IUPACbis(bromomethyl) propanedioate
SMILESO=C(CC(=O)OCBr)OCBr
InChIInChI=1S/C5H6Br2O4/c6-2-10-4(8)1-5(9)11-3-7/h1-3H2
InChIKeyLSPMVYRWDZNJSP-UHFFFAOYSA-N
MW289.91 g/mol
LogP1.17
Rot. Bonds4

About bis(bromomethyl) propanedioate

bis(bromomethyl) propanedioate (PubChem CID 159444620) has the molecular formula C5H6Br2O4 and a molecular weight of 289.91 g/mol. Its IUPAC name is bis(bromomethyl) propanedioate.

Molecular Properties

Compound Namebis(bromomethyl) propanedioate
PubChem CID159444620
Molecular FormulaC5H6Br2O4
Molecular Weight289.91 g/mol
Exact Mass287.86
IUPAC Namebis(bromomethyl) propanedioate
SMILESO=C(CC(=O)OCBr)OCBr
InChIInChI=1S/C5H6Br2O4/c6-2-10-4(8)1-5(9)11-3-7/h1-3H2
InChIKeyLSPMVYRWDZNJSP-UHFFFAOYSA-N
XLogP1.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.91
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;titanium
CID 174779178
bis(acetyloxymethyl) propanedioate
CID 59124845
potassium;diethyl propanedioate;sulfanide
CID 159289328
butane;diethyl propanedioate
CID 87110467
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
bis[(dipropylamino)methyl] propanedioate
CID 130471767
methyl 2-bromoacetate
CID 10487067
ethyl 3-bromo-3-oxopropanoate
CID 19802399
magnesium;bis(prop-2-enyl) propanedioate;hydride
CID 173327866
bis(hydroxymethoxymethoxymethyl) propanedioate
CID 102356043

Frequently Asked Questions

What is the IUPAC name of bis(bromomethyl) propanedioate?
The IUPAC name of bis(bromomethyl) propanedioate (CID 159444620) is bis(bromomethyl) propanedioate.
What is the SMILES notation for bis(bromomethyl) propanedioate?
The canonical SMILES for bis(bromomethyl) propanedioate is O=C(CC(=O)OCBr)OCBr.
What is the InChIKey of bis(bromomethyl) propanedioate?
The InChIKey is LSPMVYRWDZNJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Br2O4/c6-2-10-4(8)1-5(9)11-3-7/h1-3H2.
What are the key properties of bis(bromomethyl) propanedioate?
bis(bromomethyl) propanedioate has a molecular weight of 289.91 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(bromomethyl) propanedioate is sourced from PubChem (CID 159444620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).