3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H13Cl2NO2 — CID 12831335

IUPAC3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C(\C#N)c2c(Cl)cccc2Cl)C1C(=O)O
InChIInChI=1S/C15H13Cl2NO2/c1-15(2)9(13(15)14(19)20)6-8(7-18)12-10(16)4-3-5-11(12)17/h3-6,9,13H,1-2H3,(H,19,20)/b8-6+
InChIKeyXSCXBGCJCRDTDB-SOFGYWHQSA-N
MW310.18 g/mol
LogP4.26
Rot. Bonds3

About 3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 12831335) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is 3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID12831335
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C(\C#N)c2c(Cl)cccc2Cl)C1C(=O)O
InChIInChI=1S/C15H13Cl2NO2/c1-15(2)9(13(15)14(19)20)6-8(7-18)12-10(16)4-3-5-11(12)17/h3-6,9,13H,1-2H3,(H,19,20)/b8-6+
InChIKeyXSCXBGCJCRDTDB-SOFGYWHQSA-N
XLogP4.26
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.18
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 12831335) is 3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(/C=C(\C#N)c2c(Cl)cccc2Cl)C1C(=O)O.
What is the InChIKey of 3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is XSCXBGCJCRDTDB-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-15(2)9(13(15)14(19)20)6-8(7-18)12-10(16)4-3-5-11(12)17/h3-6,9,13H,1-2H3,(H,19,20)/b8-6+.
What are the key properties of 3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 310.18 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 12831335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).