3-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H13Cl2NO2 — CID 12831334

IUPAC3-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C(\C#N)c2ccc(Cl)c(Cl)c2)C1C(=O)O
InChIInChI=1S/C15H13Cl2NO2/c1-15(2)10(13(15)14(19)20)5-9(7-18)8-3-4-11(16)12(17)6-8/h3-6,10,13H,1-2H3,(H,19,20)/b9-5+
InChIKeyFTFFUOBDGRRNEE-WEVVVXLNSA-N
MW310.18 g/mol
LogP4.26
Rot. Bonds3

About 3-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 12831334) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is 3-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID12831334
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name3-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C(\C#N)c2ccc(Cl)c(Cl)c2)C1C(=O)O
InChIInChI=1S/C15H13Cl2NO2/c1-15(2)10(13(15)14(19)20)5-9(7-18)8-3-4-11(16)12(17)6-8/h3-6,10,13H,1-2H3,(H,19,20)/b9-5+
InChIKeyFTFFUOBDGRRNEE-WEVVVXLNSA-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-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 12831334) is 3-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(/C=C(\C#N)c2ccc(Cl)c(Cl)c2)C1C(=O)O.
What is the InChIKey of 3-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is FTFFUOBDGRRNEE-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H13Cl2NO2/c1-15(2)10(13(15)14(19)20)5-9(7-18)8-3-4-11(16)12(17)6-8/h3-6,10,13H,1-2H3,(H,19,20)/b9-5+.
What are the key properties of 3-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(Z)-2-cyano-2-(3,4-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-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 12831334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).