methyl 2,2,4-tribromo-4-cyanobutanoate

C6H6Br3NO2 — CID 23263237

IUPACmethyl 2,2,4-tribromo-4-cyanobutanoate
SMILESCOC(=O)C(Br)(Br)CC(Br)C#N
InChIInChI=1S/C6H6Br3NO2/c1-12-5(11)6(8,9)2-4(7)3-10/h4H,2H2,1H3
InChIKeyZNWNYDLDUPIXQS-UHFFFAOYSA-N
MW363.83 g/mol
LogP2.32
Rot. Bonds3

About methyl 2,2,4-tribromo-4-cyanobutanoate

methyl 2,2,4-tribromo-4-cyanobutanoate (PubChem CID 23263237) has the molecular formula C6H6Br3NO2 and a molecular weight of 363.83 g/mol. Its IUPAC name is methyl 2,2,4-tribromo-4-cyanobutanoate.

Molecular Properties

Compound Namemethyl 2,2,4-tribromo-4-cyanobutanoate
PubChem CID23263237
Molecular FormulaC6H6Br3NO2
Molecular Weight363.83 g/mol
Exact Mass360.79
IUPAC Namemethyl 2,2,4-tribromo-4-cyanobutanoate
SMILESCOC(=O)C(Br)(Br)CC(Br)C#N
InChIInChI=1S/C6H6Br3NO2/c1-12-5(11)6(8,9)2-4(7)3-10/h4H,2H2,1H3
InChIKeyZNWNYDLDUPIXQS-UHFFFAOYSA-N
XLogP2.32
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2,4-tribromo-4-cyanobutanoate?
The IUPAC name of methyl 2,2,4-tribromo-4-cyanobutanoate (CID 23263237) is methyl 2,2,4-tribromo-4-cyanobutanoate.
What is the SMILES notation for methyl 2,2,4-tribromo-4-cyanobutanoate?
The canonical SMILES for methyl 2,2,4-tribromo-4-cyanobutanoate is COC(=O)C(Br)(Br)CC(Br)C#N.
What is the InChIKey of methyl 2,2,4-tribromo-4-cyanobutanoate?
The InChIKey is ZNWNYDLDUPIXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Br3NO2/c1-12-5(11)6(8,9)2-4(7)3-10/h4H,2H2,1H3.
What are the key properties of methyl 2,2,4-tribromo-4-cyanobutanoate?
methyl 2,2,4-tribromo-4-cyanobutanoate has a molecular weight of 363.83 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,4-tribromo-4-cyanobutanoate is sourced from PubChem (CID 23263237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).