benzyl 2-(1-cyanocyclohexyl)acetate

C16H19NO2 — CID 11065077

IUPACbenzyl 2-(1-cyanocyclohexyl)acetate
SMILESN#CC1(CC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C16H19NO2/c17-13-16(9-5-2-6-10-16)11-15(18)19-12-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-12H2
InChIKeyNBKPRJBZEOLUBQ-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.59
Rot. Bonds4

About benzyl 2-(1-cyanocyclohexyl)acetate

benzyl 2-(1-cyanocyclohexyl)acetate (PubChem CID 11065077) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is benzyl 2-(1-cyanocyclohexyl)acetate.

Molecular Properties

Compound Namebenzyl 2-(1-cyanocyclohexyl)acetate
PubChem CID11065077
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namebenzyl 2-(1-cyanocyclohexyl)acetate
SMILESN#CC1(CC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C16H19NO2/c17-13-16(9-5-2-6-10-16)11-15(18)19-12-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-12H2
InChIKeyNBKPRJBZEOLUBQ-UHFFFAOYSA-N
XLogP3.59
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1-cyanocyclohexyl)acetate?
The IUPAC name of benzyl 2-(1-cyanocyclohexyl)acetate (CID 11065077) is benzyl 2-(1-cyanocyclohexyl)acetate.
What is the SMILES notation for benzyl 2-(1-cyanocyclohexyl)acetate?
The canonical SMILES for benzyl 2-(1-cyanocyclohexyl)acetate is N#CC1(CC(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of benzyl 2-(1-cyanocyclohexyl)acetate?
The InChIKey is NBKPRJBZEOLUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c17-13-16(9-5-2-6-10-16)11-15(18)19-12-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-12H2.
What are the key properties of benzyl 2-(1-cyanocyclohexyl)acetate?
benzyl 2-(1-cyanocyclohexyl)acetate has a molecular weight of 257.33 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1-cyanocyclohexyl)acetate is sourced from PubChem (CID 11065077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).