1-cyanoethyl cyclopentanecarboxylate

C9H13NO2 — CID 83695105

IUPAC1-cyanoethyl cyclopentanecarboxylate
SMILESCC(C#N)OC(=O)C1CCCC1
InChIInChI=1S/C9H13NO2/c1-7(6-10)12-9(11)8-4-2-3-5-8/h7-8H,2-5H2,1H3
InChIKeyYWVKIZKHUQQPKT-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.63
Rot. Bonds2

About 1-cyanoethyl cyclopentanecarboxylate

1-cyanoethyl cyclopentanecarboxylate (PubChem CID 83695105) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-cyanoethyl cyclopentanecarboxylate.

Molecular Properties

Compound Name1-cyanoethyl cyclopentanecarboxylate
PubChem CID83695105
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-cyanoethyl cyclopentanecarboxylate
SMILESCC(C#N)OC(=O)C1CCCC1
InChIInChI=1S/C9H13NO2/c1-7(6-10)12-9(11)8-4-2-3-5-8/h7-8H,2-5H2,1H3
InChIKeyYWVKIZKHUQQPKT-UHFFFAOYSA-N
XLogP1.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyanoethyl oxetane-3-carboxylate
CID 130754671
but-3-yn-2-yl cyclobutanecarboxylate
CID 22212163
1-cyanoethyl oxolane-2-carboxylate
CID 130634769
[(1S)-1-acetyloxyethyl] cyclohexanecarboxylate
CID 70191604
methyl 4-(1-cyanoethoxy)cyclohexane-1-carboxylate
CID 114450506
[(1R)-1-cyanoethyl] 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739720
1-cyanoethyl 2,2,3-trimethylcyclopropane-1-carboxylate
CID 163830932
propan-2-yl cyclopropanecarboxylate
CID 550170
2,4-dimethylhexan-3-yl cyclopentanecarboxylate
CID 70668581
azane;1-cyanopropan-2-yl cyclopropanecarboxylate
CID 174380982
3,3-difluorobutan-2-yl cyclohexanecarboxylate
CID 67967114
[3-cyano-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl] cyclopropanecarboxylate
CID 174330233

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl cyclopentanecarboxylate?
The IUPAC name of 1-cyanoethyl cyclopentanecarboxylate (CID 83695105) is 1-cyanoethyl cyclopentanecarboxylate.
What is the SMILES notation for 1-cyanoethyl cyclopentanecarboxylate?
The canonical SMILES for 1-cyanoethyl cyclopentanecarboxylate is CC(C#N)OC(=O)C1CCCC1.
What is the InChIKey of 1-cyanoethyl cyclopentanecarboxylate?
The InChIKey is YWVKIZKHUQQPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(6-10)12-9(11)8-4-2-3-5-8/h7-8H,2-5H2,1H3.
What are the key properties of 1-cyanoethyl cyclopentanecarboxylate?
1-cyanoethyl cyclopentanecarboxylate has a molecular weight of 167.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl cyclopentanecarboxylate is sourced from PubChem (CID 83695105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).