methyl 3,4,4-tribromo-2-methylidenebutanoate

C6H7Br3O2 — CID 54089136

IUPACmethyl 3,4,4-tribromo-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(Br)C(Br)Br
InChIInChI=1S/C6H7Br3O2/c1-3(6(10)11-2)4(7)5(8)9/h4-5H,1H2,2H3
InChIKeyMSPQHYRYJXRSLL-UHFFFAOYSA-N
MW350.83 g/mol
LogP2.60
Rot. Bonds3

About methyl 3,4,4-tribromo-2-methylidenebutanoate

methyl 3,4,4-tribromo-2-methylidenebutanoate (PubChem CID 54089136) has the molecular formula C6H7Br3O2 and a molecular weight of 350.83 g/mol. Its IUPAC name is methyl 3,4,4-tribromo-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 3,4,4-tribromo-2-methylidenebutanoate
PubChem CID54089136
Molecular FormulaC6H7Br3O2
Molecular Weight350.83 g/mol
Exact Mass347.80
IUPAC Namemethyl 3,4,4-tribromo-2-methylidenebutanoate
SMILESC=C(C(=O)OC)C(Br)C(Br)Br
InChIInChI=1S/C6H7Br3O2/c1-3(6(10)11-2)4(7)5(8)9/h4-5H,1H2,2H3
InChIKeyMSPQHYRYJXRSLL-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of methyl 3,4,4-tribromo-2-methylidenebutanoate?
The IUPAC name of methyl 3,4,4-tribromo-2-methylidenebutanoate (CID 54089136) is methyl 3,4,4-tribromo-2-methylidenebutanoate.
What is the SMILES notation for methyl 3,4,4-tribromo-2-methylidenebutanoate?
The canonical SMILES for methyl 3,4,4-tribromo-2-methylidenebutanoate is C=C(C(=O)OC)C(Br)C(Br)Br.
What is the InChIKey of methyl 3,4,4-tribromo-2-methylidenebutanoate?
The InChIKey is MSPQHYRYJXRSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7Br3O2/c1-3(6(10)11-2)4(7)5(8)9/h4-5H,1H2,2H3.
What are the key properties of methyl 3,4,4-tribromo-2-methylidenebutanoate?
methyl 3,4,4-tribromo-2-methylidenebutanoate has a molecular weight of 350.83 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,4-tribromo-2-methylidenebutanoate is sourced from PubChem (CID 54089136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).