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

C9H12ClNO2 — CID 175434398

IUPAC3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
SMILESCC1(C)C(/C=C\C#N)C1C(=O)O.Cl
InChIInChI=1S/C9H11NO2.ClH/c1-9(2)6(4-3-5-10)7(9)8(11)12;/h3-4,6-7H,1-2H3,(H,11,12);1H/b4-3-;
InChIKeyIOIKFVNTAQLLHN-LNKPDPKZSA-N
MW201.65 g/mol
LogP1.84
Rot. Bonds2

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

3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 175434398) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
PubChem CID175434398
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
SMILESCC1(C)C(/C=C\C#N)C1C(=O)O.Cl
InChIInChI=1S/C9H11NO2.ClH/c1-9(2)6(4-3-5-10)7(9)8(11)12;/h3-4,6-7H,1-2H3,(H,11,12);1H/b4-3-;
InChIKeyIOIKFVNTAQLLHN-LNKPDPKZSA-N
XLogP1.84
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 51.84
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-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride?
The IUPAC name of 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride (CID 175434398) is 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride is CC1(C)C(/C=C\C#N)C1C(=O)O.Cl.
What is the InChIKey of 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride?
The InChIKey is IOIKFVNTAQLLHN-LNKPDPKZSA-N. The full InChI is InChI=1S/C9H11NO2.ClH/c1-9(2)6(4-3-5-10)7(9)8(11)12;/h3-4,6-7H,1-2H3,(H,11,12);1H/b4-3-;.
What are the key properties of 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride?
3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 201.65 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-cyanoethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 175434398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).