ethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate

C12H18N2O2 — CID 141026925

IUPACethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate
SMILESCCOC(=O)/C=N/C1(C#N)CCCCC1C
InChIInChI=1S/C12H18N2O2/c1-3-16-11(15)8-14-12(9-13)7-5-4-6-10(12)2/h8,10H,3-7H2,1-2H3/b14-8+
InChIKeyZJIKLWFGAWECDG-RIYZIHGNSA-N
MW222.29 g/mol
LogP2.09
Rot. Bonds3

About ethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate

ethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate (PubChem CID 141026925) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate.

Molecular Properties

Compound Nameethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate
PubChem CID141026925
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate
SMILESCCOC(=O)/C=N/C1(C#N)CCCCC1C
InChIInChI=1S/C12H18N2O2/c1-3-16-11(15)8-14-12(9-13)7-5-4-6-10(12)2/h8,10H,3-7H2,1-2H3/b14-8+
InChIKeyZJIKLWFGAWECDG-RIYZIHGNSA-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

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2-methyl-1-(methylamino)cyclohexane-1-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate?
The IUPAC name of ethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate (CID 141026925) is ethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate.
What is the SMILES notation for ethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate?
The canonical SMILES for ethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate is CCOC(=O)/C=N/C1(C#N)CCCCC1C.
What is the InChIKey of ethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate?
The InChIKey is ZJIKLWFGAWECDG-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-16-11(15)8-14-12(9-13)7-5-4-6-10(12)2/h8,10H,3-7H2,1-2H3/b14-8+.
What are the key properties of ethyl 2-(1-cyano-2-methylcyclohexyl)iminoacetate?
ethyl 2-(1-cyano-2-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-(1-cyano-2-methylcyclohexyl)iminoacetate is sourced from PubChem (CID 141026925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).