3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H14ClNO2 — CID 12831326

IUPAC3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C(\C#N)c2ccc(Cl)cc2)C1C(=O)O
InChIInChI=1S/C15H14ClNO2/c1-15(2)12(13(15)14(18)19)7-10(8-17)9-3-5-11(16)6-4-9/h3-7,12-13H,1-2H3,(H,18,19)/b10-7+
InChIKeyPRIFITILHKORNV-JXMROGBWSA-N
MW275.74 g/mol
LogP3.60
Rot. Bonds3

About 3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid

3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 12831326) has the molecular formula C15H14ClNO2 and a molecular weight of 275.74 g/mol. Its IUPAC name is 3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID12831326
Molecular FormulaC15H14ClNO2
Molecular Weight275.74 g/mol
Exact Mass275.07
IUPAC Name3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(/C=C(\C#N)c2ccc(Cl)cc2)C1C(=O)O
InChIInChI=1S/C15H14ClNO2/c1-15(2)12(13(15)14(18)19)7-10(8-17)9-3-5-11(16)6-4-9/h3-7,12-13H,1-2H3,(H,18,19)/b10-7+
InChIKeyPRIFITILHKORNV-JXMROGBWSA-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 ≤ 500275.74
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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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 12831326) is 3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(/C=C(\C#N)c2ccc(Cl)cc2)C1C(=O)O.
What is the InChIKey of 3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is PRIFITILHKORNV-JXMROGBWSA-N. The full InChI is InChI=1S/C15H14ClNO2/c1-15(2)12(13(15)14(18)19)7-10(8-17)9-3-5-11(16)6-4-9/h3-7,12-13H,1-2H3,(H,18,19)/b10-7+.
What are the key properties of 3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
3-[(Z)-2-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 275.74 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-(4-chlorophenyl)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 12831326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).