cyclopentyl 4-(cyanomethyl)benzoate

C14H15NO2 — CID 82179698

IUPACcyclopentyl 4-(cyanomethyl)benzoate
SMILESN#CCc1ccc(C(=O)OC2CCCC2)cc1
InChIInChI=1S/C14H15NO2/c15-10-9-11-5-7-12(8-6-11)14(16)17-13-3-1-2-4-13/h5-8,13H,1-4,9H2
InChIKeyKEKQZQDDSRONLO-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.85
Rot. Bonds3

About cyclopentyl 4-(cyanomethyl)benzoate

cyclopentyl 4-(cyanomethyl)benzoate (PubChem CID 82179698) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is cyclopentyl 4-(cyanomethyl)benzoate.

Molecular Properties

Compound Namecyclopentyl 4-(cyanomethyl)benzoate
PubChem CID82179698
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namecyclopentyl 4-(cyanomethyl)benzoate
SMILESN#CCc1ccc(C(=O)OC2CCCC2)cc1
InChIInChI=1S/C14H15NO2/c15-10-9-11-5-7-12(8-6-11)14(16)17-13-3-1-2-4-13/h5-8,13H,1-4,9H2
InChIKeyKEKQZQDDSRONLO-UHFFFAOYSA-N
XLogP2.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclobutyl 4-(aminomethyl)benzoate
CID 62217403
cyclopentyl 4-fluorobenzoate
CID 579482
cyclopentyl 4-(2-amino-2-sulfanylideneethyl)benzoate
CID 82179718
2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile
CID 21431782
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
(4-tert-butylcyclohexyl) 3-(cyanomethyl)benzoate
CID 82179752
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate
CID 19612719
2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile
CID 171946365
cyclododecyl 4-acetamidobenzoate
CID 3973983
[4-[4-(2-methoxyethyl)benzoyl]oxycyclohexyl] 4-(2-methoxyethyl)benzoate
CID 58090335
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
cyclohexyl 4-[(2-aminoacetyl)amino]benzoate
CID 110459441

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-(cyanomethyl)benzoate?
The IUPAC name of cyclopentyl 4-(cyanomethyl)benzoate (CID 82179698) is cyclopentyl 4-(cyanomethyl)benzoate.
What is the SMILES notation for cyclopentyl 4-(cyanomethyl)benzoate?
The canonical SMILES for cyclopentyl 4-(cyanomethyl)benzoate is N#CCc1ccc(C(=O)OC2CCCC2)cc1.
What is the InChIKey of cyclopentyl 4-(cyanomethyl)benzoate?
The InChIKey is KEKQZQDDSRONLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c15-10-9-11-5-7-12(8-6-11)14(16)17-13-3-1-2-4-13/h5-8,13H,1-4,9H2.
What are the key properties of cyclopentyl 4-(cyanomethyl)benzoate?
cyclopentyl 4-(cyanomethyl)benzoate has a molecular weight of 229.28 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-(cyanomethyl)benzoate is sourced from PubChem (CID 82179698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).