ethyl 2-cyano-2-(3-oxocyclopentyl)acetate

C10H13NO3 — CID 557817

IUPACethyl 2-cyano-2-(3-oxocyclopentyl)acetate
SMILESCCOC(=O)C(C#N)C1CCC(=O)C1
InChIInChI=1S/C10H13NO3/c1-2-14-10(13)9(6-11)7-3-4-8(12)5-7/h7,9H,2-5H2,1H3
InChIKeyZFCXCPCVOOWEGJ-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.06
Rot. Bonds3

About ethyl 2-cyano-2-(3-oxocyclopentyl)acetate

ethyl 2-cyano-2-(3-oxocyclopentyl)acetate (PubChem CID 557817) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-oxocyclopentyl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-oxocyclopentyl)acetate
PubChem CID557817
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameethyl 2-cyano-2-(3-oxocyclopentyl)acetate
SMILESCCOC(=O)C(C#N)C1CCC(=O)C1
InChIInChI=1S/C10H13NO3/c1-2-14-10(13)9(6-11)7-3-4-8(12)5-7/h7,9H,2-5H2,1H3
InChIKeyZFCXCPCVOOWEGJ-UHFFFAOYSA-N
XLogP1.06
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3-oxocyclopentyl)acetate?
The IUPAC name of ethyl 2-cyano-2-(3-oxocyclopentyl)acetate (CID 557817) is ethyl 2-cyano-2-(3-oxocyclopentyl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(3-oxocyclopentyl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(3-oxocyclopentyl)acetate is CCOC(=O)C(C#N)C1CCC(=O)C1.
What is the InChIKey of ethyl 2-cyano-2-(3-oxocyclopentyl)acetate?
The InChIKey is ZFCXCPCVOOWEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-14-10(13)9(6-11)7-3-4-8(12)5-7/h7,9H,2-5H2,1H3.
What are the key properties of ethyl 2-cyano-2-(3-oxocyclopentyl)acetate?
ethyl 2-cyano-2-(3-oxocyclopentyl)acetate has a molecular weight of 195.22 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(3-oxocyclopentyl)acetate is sourced from PubChem (CID 557817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).