3,3,5-trichloro-5-cyanopentanoic acid

C6H6Cl3NO2 — CID 20517974

IUPAC3,3,5-trichloro-5-cyanopentanoic acid
SMILESN#CC(Cl)CC(Cl)(Cl)CC(=O)O
InChIInChI=1S/C6H6Cl3NO2/c7-4(3-10)1-6(8,9)2-5(11)12/h4H,1-2H2,(H,11,12)
InChIKeyOKYIWTJSLYUECH-UHFFFAOYSA-N
MW230.48 g/mol
LogP2.16
Rot. Bonds4

About 3,3,5-trichloro-5-cyanopentanoic acid

3,3,5-trichloro-5-cyanopentanoic acid (PubChem CID 20517974) has the molecular formula C6H6Cl3NO2 and a molecular weight of 230.48 g/mol. Its IUPAC name is 3,3,5-trichloro-5-cyanopentanoic acid.

Molecular Properties

Compound Name3,3,5-trichloro-5-cyanopentanoic acid
PubChem CID20517974
Molecular FormulaC6H6Cl3NO2
Molecular Weight230.48 g/mol
Exact Mass228.95
IUPAC Name3,3,5-trichloro-5-cyanopentanoic acid
SMILESN#CC(Cl)CC(Cl)(Cl)CC(=O)O
InChIInChI=1S/C6H6Cl3NO2/c7-4(3-10)1-6(8,9)2-5(11)12/h4H,1-2H2,(H,11,12)
InChIKeyOKYIWTJSLYUECH-UHFFFAOYSA-N
XLogP2.16
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2,4-trichloro-4-cyanobutanoate
CID 19962415
3,3,3-trichloropropanoic acid;hydrate
CID 87720469
2-chloro-4,4,4-trifluorobutanenitrile
CID 102600003
2-chloro-3-hydroxypropanenitrile
CID 11083844
3,3-dichlorobutanoic acid
CID 56997062
sodium;hydride;3,3,3-trichloropropanoic acid
CID 175000936
carbonocyanidic acid;iron
CID 87844648
3,3-dicyanopropanoic acid
CID 22288491
acetic acid;carbonocyanidic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173366193
acetonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 158026503
azane;3-cyanopentanedioic acid
CID 175179409
4-chloro-3,3,4,4-tetrafluorobutanoic acid
CID 15544179

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trichloro-5-cyanopentanoic acid?
The IUPAC name of 3,3,5-trichloro-5-cyanopentanoic acid (CID 20517974) is 3,3,5-trichloro-5-cyanopentanoic acid.
What is the SMILES notation for 3,3,5-trichloro-5-cyanopentanoic acid?
The canonical SMILES for 3,3,5-trichloro-5-cyanopentanoic acid is N#CC(Cl)CC(Cl)(Cl)CC(=O)O.
What is the InChIKey of 3,3,5-trichloro-5-cyanopentanoic acid?
The InChIKey is OKYIWTJSLYUECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl3NO2/c7-4(3-10)1-6(8,9)2-5(11)12/h4H,1-2H2,(H,11,12).
What are the key properties of 3,3,5-trichloro-5-cyanopentanoic acid?
3,3,5-trichloro-5-cyanopentanoic acid has a molecular weight of 230.48 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trichloro-5-cyanopentanoic acid is sourced from PubChem (CID 20517974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).