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

C11H15NO3 — CID 11183406

IUPACethyl 2-cyano-2-(3-oxocyclohexyl)acetate
SMILESCCOC(=O)C(C#N)C1CCCC(=O)C1
InChIInChI=1S/C11H15NO3/c1-2-15-11(14)10(7-12)8-4-3-5-9(13)6-8/h8,10H,2-6H2,1H3
InChIKeyLPNSEITYMLOHNK-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.45
Rot. Bonds3

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

ethyl 2-cyano-2-(3-oxocyclohexyl)acetate (PubChem CID 11183406) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3-oxocyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3-oxocyclohexyl)acetate
PubChem CID11183406
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nameethyl 2-cyano-2-(3-oxocyclohexyl)acetate
SMILESCCOC(=O)C(C#N)C1CCCC(=O)C1
InChIInChI=1S/C11H15NO3/c1-2-15-11(14)10(7-12)8-4-3-5-9(13)6-8/h8,10H,2-6H2,1H3
InChIKeyLPNSEITYMLOHNK-UHFFFAOYSA-N
XLogP1.45
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-cyano-2-(3-oxocyclohexyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3R)-3-nitro-3-[(1S)-3-oxocyclohexyl]propanoate
CID 11673170
ethyl (1R)-3-oxocyclohexane-1-carboxylate
CID 6933063
ethyl 2-cyano-2-(1,3-dithian-2-yl)acetate
CID 102093400
3-pentan-2-ylcycloheptan-1-one
CID 107888123
ethyl (3-oxocyclohexyl)methyl carbonate
CID 53375262
tert-butyl (2R)-2-[(1R)-3-oxocyclohexyl]propanoate
CID 11218403
3-bromocyclohexan-1-one;ethyl acetate
CID 70266524
1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate
CID 102482179
3-(1-ethoxyethenyl)cyclohexan-1-one
CID 130027305
ethyl 2-cyano-2-(2-methyl-5-prop-1-en-2-ylcyclopentyl)acetate
CID 10513925
ethyl 2-cyano-2-[8-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octan-3-yl]acetate
CID 70419860
ethyl 2-(3-oxocyclohexyl)sulfanylacetate
CID 64715245

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(3-oxocyclohexyl)acetate?
The IUPAC name of ethyl 2-cyano-2-(3-oxocyclohexyl)acetate (CID 11183406) is ethyl 2-cyano-2-(3-oxocyclohexyl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(3-oxocyclohexyl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(3-oxocyclohexyl)acetate is CCOC(=O)C(C#N)C1CCCC(=O)C1.
What is the InChIKey of ethyl 2-cyano-2-(3-oxocyclohexyl)acetate?
The InChIKey is LPNSEITYMLOHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-2-15-11(14)10(7-12)8-4-3-5-9(13)6-8/h8,10H,2-6H2,1H3.
What are the key properties of ethyl 2-cyano-2-(3-oxocyclohexyl)acetate?
ethyl 2-cyano-2-(3-oxocyclohexyl)acetate has a molecular weight of 209.24 g/mol, XLogP of 1.45, 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-oxocyclohexyl)acetate is sourced from PubChem (CID 11183406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).