(1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid

C11H13NO2 — CID 173498723

IUPAC(1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESC=CC(C#N)=CC1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H13NO2/c1-4-7(6-12)5-8-9(10(13)14)11(8,2)3/h4-5,8-9H,1H2,2-3H3,(H,13,14)/t8?,9-/m0/s1
InChIKeyZUFLZCGDNARXLF-GKAPJAKFSA-N
MW191.23 g/mol
LogP1.98
Rot. Bonds3

About (1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid

(1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 173498723) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID173498723
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESC=CC(C#N)=CC1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C11H13NO2/c1-4-7(6-12)5-8-9(10(13)14)11(8,2)3/h4-5,8-9H,1H2,2-3H3,(H,13,14)/t8?,9-/m0/s1
InChIKeyZUFLZCGDNARXLF-GKAPJAKFSA-N
XLogP1.98
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 173498723) is (1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid is C=CC(C#N)=CC1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of (1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is ZUFLZCGDNARXLF-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H13NO2/c1-4-7(6-12)5-8-9(10(13)14)11(8,2)3/h4-5,8-9H,1H2,2-3H3,(H,13,14)/t8?,9-/m0/s1.
What are the key properties of (1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid?
(1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 191.23 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-(2-cyanobuta-1,3-dienyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 173498723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).