methyl 2,2,4-trichloro-4-cyanobutanoate

C6H6Cl3NO2 — CID 19962415

IUPACmethyl 2,2,4-trichloro-4-cyanobutanoate
SMILESCOC(=O)C(Cl)(Cl)CC(Cl)C#N
InChIInChI=1S/C6H6Cl3NO2/c1-12-5(11)6(8,9)2-4(7)3-10/h4H,2H2,1H3
InChIKeyWKJAJBJGPQUCEA-UHFFFAOYSA-N
MW230.48 g/mol
LogP1.85
Rot. Bonds3

About methyl 2,2,4-trichloro-4-cyanobutanoate

methyl 2,2,4-trichloro-4-cyanobutanoate (PubChem CID 19962415) has the molecular formula C6H6Cl3NO2 and a molecular weight of 230.48 g/mol. Its IUPAC name is methyl 2,2,4-trichloro-4-cyanobutanoate.

Molecular Properties

Compound Namemethyl 2,2,4-trichloro-4-cyanobutanoate
PubChem CID19962415
Molecular FormulaC6H6Cl3NO2
Molecular Weight230.48 g/mol
Exact Mass228.95
IUPAC Namemethyl 2,2,4-trichloro-4-cyanobutanoate
SMILESCOC(=O)C(Cl)(Cl)CC(Cl)C#N
InChIInChI=1S/C6H6Cl3NO2/c1-12-5(11)6(8,9)2-4(7)3-10/h4H,2H2,1H3
InChIKeyWKJAJBJGPQUCEA-UHFFFAOYSA-N
XLogP1.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.48
LogP ≤ 51.85
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-trichloro-4-cyanobutanoate?
The IUPAC name of methyl 2,2,4-trichloro-4-cyanobutanoate (CID 19962415) is methyl 2,2,4-trichloro-4-cyanobutanoate.
What is the SMILES notation for methyl 2,2,4-trichloro-4-cyanobutanoate?
The canonical SMILES for methyl 2,2,4-trichloro-4-cyanobutanoate is COC(=O)C(Cl)(Cl)CC(Cl)C#N.
What is the InChIKey of methyl 2,2,4-trichloro-4-cyanobutanoate?
The InChIKey is WKJAJBJGPQUCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl3NO2/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-trichloro-4-cyanobutanoate?
methyl 2,2,4-trichloro-4-cyanobutanoate has a molecular weight of 230.48 g/mol, XLogP of 1.85, 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-trichloro-4-cyanobutanoate is sourced from PubChem (CID 19962415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).