1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate

C10H15NO2 — CID 163830932

IUPAC1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate
SMILESCC(C#N)OC(=O)C1C(C)C1(C)C
InChIInChI=1S/C10H15NO2/c1-6(5-11)13-9(12)8-7(2)10(8,3)4/h6-8H,1-4H3
InChIKeyODOPBSHPIGIGMC-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.73
Rot. Bonds2

About 1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate

1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate (PubChem CID 163830932) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate
PubChem CID163830932
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate
SMILESCC(C#N)OC(=O)C1C(C)C1(C)C
InChIInChI=1S/C10H15NO2/c1-6(5-11)13-9(12)8-7(2)10(8,3)4/h6-8H,1-4H3
InChIKeyODOPBSHPIGIGMC-UHFFFAOYSA-N
XLogP1.73
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate?
The IUPAC name of 1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate (CID 163830932) is 1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate.
What is the SMILES notation for 1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate?
The canonical SMILES for 1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate is CC(C#N)OC(=O)C1C(C)C1(C)C.
What is the InChIKey of 1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate?
The InChIKey is ODOPBSHPIGIGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-6(5-11)13-9(12)8-7(2)10(8,3)4/h6-8H,1-4H3.
What are the key properties of 1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate?
1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 163830932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).