3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C12H17NO2 — CID 71074930

IUPAC3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCC(C#N)=CC1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H17NO2/c1-4-5-8(7-13)6-9-10(11(14)15)12(9,2)3/h6,9-10H,4-5H2,1-3H3,(H,14,15)
InChIKeyLCDNOZQBONZLCW-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.59
Rot. Bonds4

About 3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid

3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 71074930) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID71074930
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCCC(C#N)=CC1C(C(=O)O)C1(C)C
InChIInChI=1S/C12H17NO2/c1-4-5-8(7-13)6-9-10(11(14)15)12(9,2)3/h6,9-10H,4-5H2,1-3H3,(H,14,15)
InChIKeyLCDNOZQBONZLCW-UHFFFAOYSA-N
XLogP2.59
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.59
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-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 71074930) is 3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CCCC(C#N)=CC1C(C(=O)O)C1(C)C.
What is the InChIKey of 3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is LCDNOZQBONZLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-5-8(7-13)6-9-10(11(14)15)12(9,2)3/h6,9-10H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 207.27 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopent-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 71074930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).