methyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate

C6H5Br3Cl2O2 — CID 11486937

IUPACmethyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate
SMILESCOC(=O)/C(Cl)=C(/C(Cl)Br)C(Br)Br
InChIInChI=1S/C6H5Br3Cl2O2/c1-13-6(12)3(10)2(4(7)8)5(9)11/h4-5H,1H3/b3-2-
InChIKeyLJEZGZKOQFWJOA-IHWYPQMZSA-N
MW419.72 g/mol
LogP3.73
Rot. Bonds3

About methyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate

methyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate (PubChem CID 11486937) has the molecular formula C6H5Br3Cl2O2 and a molecular weight of 419.72 g/mol. Its IUPAC name is methyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate
PubChem CID11486937
Molecular FormulaC6H5Br3Cl2O2
Molecular Weight419.72 g/mol
Exact Mass415.72
IUPAC Namemethyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate
SMILESCOC(=O)/C(Cl)=C(/C(Cl)Br)C(Br)Br
InChIInChI=1S/C6H5Br3Cl2O2/c1-13-6(12)3(10)2(4(7)8)5(9)11/h4-5H,1H3/b3-2-
InChIKeyLJEZGZKOQFWJOA-IHWYPQMZSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.72
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

methyl (E)-2-chloro-3-(dichloromethyl)-4,4-dimethoxybut-2-enoate
CID 101357597
trimethyl 2-chloroethene-1,1,2-tricarboxylate
CID 10799846
methyl 3,3-dichloro-2-(dichloromethyl)prop-2-enoate
CID 139704871
dimethyl oxalate
CID 11120
methyl 3,3-dibromo-2-(dichloromethyl)prop-2-enoate
CID 139704866
dimethyl oxalate;hydrochloride
CID 172754902
1-O-(dichloromethyl) 4-O-methyl 2,3-dioxobutanedioate
CID 153495742
2-chloropropane;methyl acetate
CID 157293612
methyl (4S)-4-bromo-2-oxopentanoate
CID 122691056
azane;methyl carbonochloridate
CID 126567257
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate?
The IUPAC name of methyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate (CID 11486937) is methyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate.
What is the SMILES notation for methyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate?
The canonical SMILES for methyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate is COC(=O)/C(Cl)=C(/C(Cl)Br)C(Br)Br.
What is the InChIKey of methyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate?
The InChIKey is LJEZGZKOQFWJOA-IHWYPQMZSA-N. The full InChI is InChI=1S/C6H5Br3Cl2O2/c1-13-6(12)3(10)2(4(7)8)5(9)11/h4-5H,1H3/b3-2-.
What are the key properties of methyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate?
methyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate has a molecular weight of 419.72 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4-dibromo-3-[bromo(chloro)methyl]-2-chlorobut-2-enoate is sourced from PubChem (CID 11486937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).