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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Related Compounds

3,3,5-trichloro-5-cyanopentanoic acid
CID 20517974
methyl 2,2,5-trichlorohexanoate
CID 101280352
methyl 2,4,4-trichloro-2-methylbutanoate
CID 10584979
methyl 2,2,4-tribromo-4-cyanobutanoate
CID 23263237
methyl 4-chloro-4-cyano-3,3-dimethylbutanoate
CID 54380267
methyl (2R,3R)-2,3-dichloro-3-fluoro-2-methylpropanoate
CID 12587002
methyl 2,2-bis(4-chlorophenyl)-6-cyanohexanoate
CID 162514890
2,2-dicyano-3-methoxycarbonyl-5-methyl-3-(2-methylpropyl)hexanoic acid
CID 174653317
ethyl 2,2,4-trichlorooctanoate
CID 14970938
ethyl 2,2,4-trichloro-5-oxohexanoate
CID 139270334
methyl (E)-6-cyano-2,2,4-trimethylhex-5-enoate
CID 170450776
2-chloro-3-hydroxypropanenitrile
CID 11083844

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).