methyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate

C11H15NO2 — CID 166848939

IUPACmethyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
SMILESCOC(=O)C1CC2CC(C#N)CC2C1
InChIInChI=1S/C11H15NO2/c1-14-11(13)10-4-8-2-7(6-12)3-9(8)5-10/h7-10H,2-5H2,1H3
InChIKeyHWWHVTDHSWRIHY-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.74
Rot. Bonds1

About methyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate

methyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate (PubChem CID 166848939) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is methyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
PubChem CID166848939
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Namemethyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
SMILESCOC(=O)C1CC2CC(C#N)CC2C1
InChIInChI=1S/C11H15NO2/c1-14-11(13)10-4-8-2-7(6-12)3-9(8)5-10/h7-10H,2-5H2,1H3
InChIKeyHWWHVTDHSWRIHY-UHFFFAOYSA-N
XLogP1.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The IUPAC name of methyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate (CID 166848939) is methyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate.
What is the SMILES notation for methyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The canonical SMILES for methyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate is COC(=O)C1CC2CC(C#N)CC2C1.
What is the InChIKey of methyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
The InChIKey is HWWHVTDHSWRIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-14-11(13)10-4-8-2-7(6-12)3-9(8)5-10/h7-10H,2-5H2,1H3.
What are the key properties of methyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate?
methyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate has a molecular weight of 193.25 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate is sourced from PubChem (CID 166848939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).