3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H14ClNO2 — CID 70529955

IUPAC3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C(\C#N)c2ccccc2Cl)C1C(=O)O
InChIInChI=1S/C15H14ClNO2/c1-15(2)11(13(15)14(18)19)7-9(8-17)10-5-3-4-6-12(10)16/h3-7,11,13H,1-2H3,(H,18,19)/b9-7+
InChIKeyUVGBYHSUBUCJQL-VQHVLOKHSA-N
MW275.73 g/mol
LogP3.60
Rot. Bonds3

About 3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 70529955) has the molecular formula C15H14ClNO2 and a molecular weight of 275.73 g/mol. Its IUPAC name is 3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID70529955
Molecular FormulaC15H14ClNO2
Molecular Weight275.73 g/mol
Exact Mass275.07
IUPAC Name3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C(\C#N)c2ccccc2Cl)C1C(=O)O
InChIInChI=1S/C15H14ClNO2/c1-15(2)11(13(15)14(18)19)7-9(8-17)10-5-3-4-6-12(10)16/h3-7,11,13H,1-2H3,(H,18,19)/b9-7+
InChIKeyUVGBYHSUBUCJQL-VQHVLOKHSA-N
XLogP3.60
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 53.60
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

3-[2-cyano-2-(3,4-dichlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 57046175
trans-(1S,3S)-3-[(Z)-2-bromo-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 101202884
3-[(Z)-2-cyano-2-iodoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 89251926
3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 71074930
trans-(1R,3R)-3-[(E)-2-chloro-2-phenylsulfanylethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22810822
(1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 173498723
cis-(1R,3R)-3-[(E)-2-cyano-2-methoxyethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 13370142
3-[(Z)-2-cyano-4-methylpent-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 71075061
CID 170844573
CID 170844573
cis-(1R,3R)-3-(2-cyanopenta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 123803802
(1S,3S)-2,2-dimethyl-3-(2,3,3,3-tetrachloroprop-1-enyl)cyclopropane-1-carboxylic acid
CID 173397497
cis-(1R,3S)-N-(2-chlorophenyl)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxamide
CID 677652

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 70529955) is 3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(/C=C(\C#N)c2ccccc2Cl)C1C(=O)O.
What is the InChIKey of 3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is UVGBYHSUBUCJQL-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H14ClNO2/c1-15(2)11(13(15)14(18)19)7-9(8-17)10-5-3-4-6-12(10)16/h3-7,11,13H,1-2H3,(H,18,19)/b9-7+.
What are the key properties of 3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 275.73 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(2-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70529955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).