1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid

C9H10Cl3NO2 — CID 13139432

IUPAC1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(CC(Cl)(Cl)Cl)C1(C#N)C(=O)O
InChIInChI=1S/C9H10Cl3NO2/c1-7(2)5(3-9(10,11)12)8(7,4-13)6(14)15/h5H,3H2,1-2H3,(H,14,15)
InChIKeyWRNUPRILALKOTK-UHFFFAOYSA-N
MW270.54 g/mol
LogP3.00
Rot. Bonds2

About 1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid

1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid (PubChem CID 13139432) has the molecular formula C9H10Cl3NO2 and a molecular weight of 270.54 g/mol. Its IUPAC name is 1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid
PubChem CID13139432
Molecular FormulaC9H10Cl3NO2
Molecular Weight270.54 g/mol
Exact Mass268.98
IUPAC Name1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(CC(Cl)(Cl)Cl)C1(C#N)C(=O)O
InChIInChI=1S/C9H10Cl3NO2/c1-7(2)5(3-9(10,11)12)8(7,4-13)6(14)15/h5H,3H2,1-2H3,(H,14,15)
InChIKeyWRNUPRILALKOTK-UHFFFAOYSA-N
XLogP3.00
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.54
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid (CID 13139432) is 1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid is CC1(C)C(CC(Cl)(Cl)Cl)C1(C#N)C(=O)O.
What is the InChIKey of 1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid?
The InChIKey is WRNUPRILALKOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl3NO2/c1-7(2)5(3-9(10,11)12)8(7,4-13)6(14)15/h5H,3H2,1-2H3,(H,14,15).
What are the key properties of 1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid?
1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid has a molecular weight of 270.54 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2,2-dimethyl-3-(2,2,2-trichloroethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 13139432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).