methyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate

C11H15NO2 — CID 70365866

IUPACmethyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate
SMILESCOC(=O)C(C#N)C1=CC(C)CCC1
InChIInChI=1S/C11H15NO2/c1-8-4-3-5-9(6-8)10(7-12)11(13)14-2/h6,8,10H,3-5H2,1-2H3
InChIKeyJYYWYSKEOGFSMG-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.05
Rot. Bonds2

About methyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate

methyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate (PubChem CID 70365866) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is methyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate
PubChem CID70365866
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namemethyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate
SMILESCOC(=O)C(C#N)C1=CC(C)CCC1
InChIInChI=1S/C11H15NO2/c1-8-4-3-5-9(6-8)10(7-12)11(13)14-2/h6,8,10H,3-5H2,1-2H3
InChIKeyJYYWYSKEOGFSMG-UHFFFAOYSA-N
XLogP2.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate?
The IUPAC name of methyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate (CID 70365866) is methyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate.
What is the SMILES notation for methyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate?
The canonical SMILES for methyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate is COC(=O)C(C#N)C1=CC(C)CCC1.
What is the InChIKey of methyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate?
The InChIKey is JYYWYSKEOGFSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-8-4-3-5-9(6-8)10(7-12)11(13)14-2/h6,8,10H,3-5H2,1-2H3.
What are the key properties of methyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate?
methyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate has a molecular weight of 193.25 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-(3-methylcyclohexen-1-yl)acetate is sourced from PubChem (CID 70365866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).