3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile

C14H19NO2 — CID 59047441

IUPAC3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile
SMILESN#CC1CCC2(CC1)OC(=O)C1CCCCC12
InChIInChI=1S/C14H19NO2/c15-9-10-5-7-14(8-6-10)12-4-2-1-3-11(12)13(16)17-14/h10-12H,1-8H2
InChIKeyZSKWWEWPBJUJLE-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.80
Rot. Bonds

About 3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile

3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile (PubChem CID 59047441) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile.

Molecular Properties

Compound Name3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile
PubChem CID59047441
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile
SMILESN#CC1CCC2(CC1)OC(=O)C1CCCCC12
InChIInChI=1S/C14H19NO2/c15-9-10-5-7-14(8-6-10)12-4-2-1-3-11(12)13(16)17-14/h10-12H,1-8H2
InChIKeyZSKWWEWPBJUJLE-UHFFFAOYSA-N
XLogP2.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile?
The IUPAC name of 3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile (CID 59047441) is 3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile.
What is the SMILES notation for 3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile?
The canonical SMILES for 3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile is N#CC1CCC2(CC1)OC(=O)C1CCCCC12.
What is the InChIKey of 3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile?
The InChIKey is ZSKWWEWPBJUJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c15-9-10-5-7-14(8-6-10)12-4-2-1-3-11(12)13(16)17-14/h10-12H,1-8H2.
What are the key properties of 3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile?
3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile has a molecular weight of 233.31 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxospiro[3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,4'-cyclohexane]-1'-carbonitrile is sourced from PubChem (CID 59047441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).