methyl 2-cyano-2-(cyclohepten-1-yl)acetate

C11H15NO2 — CID 82254162

IUPACmethyl 2-cyano-2-(cyclohepten-1-yl)acetate
SMILESCOC(=O)C(C#N)C1=CCCCCC1
InChIInChI=1S/C11H15NO2/c1-14-11(13)10(8-12)9-6-4-2-3-5-7-9/h6,10H,2-5,7H2,1H3
InChIKeyWQPUELWDUYBPOC-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.19
Rot. Bonds2

About methyl 2-cyano-2-(cyclohepten-1-yl)acetate

methyl 2-cyano-2-(cyclohepten-1-yl)acetate (PubChem CID 82254162) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is methyl 2-cyano-2-(cyclohepten-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-(cyclohepten-1-yl)acetate
PubChem CID82254162
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namemethyl 2-cyano-2-(cyclohepten-1-yl)acetate
SMILESCOC(=O)C(C#N)C1=CCCCCC1
InChIInChI=1S/C11H15NO2/c1-14-11(13)10(8-12)9-6-4-2-3-5-7-9/h6,10H,2-5,7H2,1H3
InChIKeyWQPUELWDUYBPOC-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
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-(cyclohepten-1-yl)acetate?
The IUPAC name of methyl 2-cyano-2-(cyclohepten-1-yl)acetate (CID 82254162) is methyl 2-cyano-2-(cyclohepten-1-yl)acetate.
What is the SMILES notation for methyl 2-cyano-2-(cyclohepten-1-yl)acetate?
The canonical SMILES for methyl 2-cyano-2-(cyclohepten-1-yl)acetate is COC(=O)C(C#N)C1=CCCCCC1.
What is the InChIKey of methyl 2-cyano-2-(cyclohepten-1-yl)acetate?
The InChIKey is WQPUELWDUYBPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-14-11(13)10(8-12)9-6-4-2-3-5-7-9/h6,10H,2-5,7H2,1H3.
What are the key properties of methyl 2-cyano-2-(cyclohepten-1-yl)acetate?
methyl 2-cyano-2-(cyclohepten-1-yl)acetate has a molecular weight of 193.25 g/mol, XLogP of 2.19, 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-(cyclohepten-1-yl)acetate is sourced from PubChem (CID 82254162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).