ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate

C11H15NO3 — CID 12924411

IUPACethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CCCC1(C)C#N
InChIInChI=1S/C11H15NO3/c1-3-15-10(14)9-8(13)5-4-6-11(9,2)7-12/h9H,3-6H2,1-2H3
InChIKeySQTQNYLXJVSAHM-UHFFFAOYSA-N
MW209.24 g/mol
LogP1.45
Rot. Bonds2

About ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate

ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate (PubChem CID 12924411) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate
PubChem CID12924411
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nameethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1C(=O)CCCC1(C)C#N
InChIInChI=1S/C11H15NO3/c1-3-15-10(14)9-8(13)5-4-6-11(9,2)7-12/h9H,3-6H2,1-2H3
InChIKeySQTQNYLXJVSAHM-UHFFFAOYSA-N
XLogP1.45
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 67339971
ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
CID 71323646
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CID 7300416
ethyl (2S)-3-oxothiane-2-carboxylate
CID 86316924
ethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate
CID 66679909
prop-2-ynyl 2,2-dimethyl-4-oxocyclobutane-1-carboxylate
CID 11819630
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 101159544
ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate
CID 11128353
ethyl (3R)-4-oxoazepane-3-carboxylate
CID 34178972
diethyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 15618374
ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate
CID 10514981

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate (CID 12924411) is ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate is CCOC(=O)C1C(=O)CCCC1(C)C#N.
What is the InChIKey of ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate?
The InChIKey is SQTQNYLXJVSAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-15-10(14)9-8(13)5-4-6-11(9,2)7-12/h9H,3-6H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate?
ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-methyl-6-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 12924411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).