ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate

C12H18N2O2 — CID 141026927

IUPACethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate
SMILESCCOC(=O)/C=N/[C@]1(C#N)CCC[C@@H](C)C1
InChIInChI=1S/C12H18N2O2/c1-3-16-11(15)8-14-12(9-13)6-4-5-10(2)7-12/h8,10H,3-7H2,1-2H3/b14-8+/t10-,12-/m1/s1
InChIKeyUOOFYTJXXMFOQC-HVBAWBJTSA-N
MW222.29 g/mol
LogP2.09
Rot. Bonds3

About ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate

ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate (PubChem CID 141026927) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate
PubChem CID141026927
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate
SMILESCCOC(=O)/C=N/[C@]1(C#N)CCC[C@@H](C)C1
InChIInChI=1S/C12H18N2O2/c1-3-16-11(15)8-14-12(9-13)6-4-5-10(2)7-12/h8,10H,3-7H2,1-2H3/b14-8+/t10-,12-/m1/s1
InChIKeyUOOFYTJXXMFOQC-HVBAWBJTSA-N
XLogP2.09
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate
CID 141026925
ethyl (2S)-2-cyano-3-(1-cyanocyclohexyl)iminopropanoate
CID 8812411

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate?
The IUPAC name of ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate (CID 141026927) is ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate.
What is the SMILES notation for ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate?
The canonical SMILES for ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate is CCOC(=O)/C=N/[C@]1(C#N)CCC[C@@H](C)C1.
What is the InChIKey of ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate?
The InChIKey is UOOFYTJXXMFOQC-HVBAWBJTSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-16-11(15)8-14-12(9-13)6-4-5-10(2)7-12/h8,10H,3-7H2,1-2H3/b14-8+/t10-,12-/m1/s1.
What are the key properties of ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate?
ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate has a molecular weight of 222.29 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3R)-1-cyano-3-methylcyclohexyl]iminoacetate is sourced from PubChem (CID 141026927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).