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

C15H13Cl2NO2 — CID 57046175

IUPAC3-[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)
InChIKeyFTFFUOBDGRRNEE-UHFFFAOYSA-N
MW310.18 g/mol
LogP4.26
Rot. Bonds3

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

3-[2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 57046175) has the molecular formula C15H13Cl2NO2 and a molecular weight of 310.18 g/mol. Its IUPAC name is 3-[2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID57046175
Molecular FormulaC15H13Cl2NO2
Molecular Weight310.18 g/mol
Exact Mass309.03
IUPAC Name3-[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)
InChIKeyFTFFUOBDGRRNEE-UHFFFAOYSA-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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Related Compounds

rel-(1R,3S)-3-((1Z)-2-Chloro-2-(4-chlorophenyl)ethenyl)-2,2-dimethylcyclopropanecarboxylic acid
CID 22820830
5,5-Dichloro-2-[cyano-(3,4-dichlorophenyl)methyl]-2-propan-2-yl-3-(trifluoromethyl)pent-4-enoic acid
CID 54093113
3-[2-(3,4-Dichlorophenyl)-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57159399
3-(2-Chloro-2-(4-chlorophenyl)vinyl)-2,2-dimethylcyclopropanecarboxylic acid
CID 12892961
4-cyano-4-(3,4-dichlorophenyl)hept-6-enoic Acid
CID 10946444
3-Cyano-3-(3,4-dichlorophenyl)propionic acid
CID 11064617
4-Cyano-4-(3,4-dichlorophenyl)heptanedioic acid
CID 11782462
3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 12831326
3-[(Z)-2-cyano-2-(2,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 12831328
3-[(Z)-2-(3-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 12831331
3-[(Z)-2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 12831334
3-[(Z)-2-cyano-2-(2,6-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 12831335

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 57046175) is 3-[2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[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-[2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is FTFFUOBDGRRNEE-UHFFFAOYSA-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).
What are the key properties of 3-[2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[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-[2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 57046175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).