8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid

C16H16N2O3 — CID 9114620

IUPAC8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESN#CC1(c2ccccc2)CCC2(CC1)CC(C(=O)O)=NO2
InChIInChI=1S/C16H16N2O3/c17-11-15(12-4-2-1-3-5-12)6-8-16(9-7-15)10-13(14(19)20)18-21-16/h1-5H,6-10H2,(H,19,20)
InChIKeyLLSDAQLWWHXUKH-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.62
Rot. Bonds2

About 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid

8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid (PubChem CID 9114620) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
PubChem CID9114620
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESN#CC1(c2ccccc2)CCC2(CC1)CC(C(=O)O)=NO2
InChIInChI=1S/C16H16N2O3/c17-11-15(12-4-2-1-3-5-12)6-8-16(9-7-15)10-13(14(19)20)18-21-16/h1-5H,6-10H2,(H,19,20)
InChIKeyLLSDAQLWWHXUKH-UHFFFAOYSA-N
XLogP2.62
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The IUPAC name of 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid (CID 9114620) is 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid.
What is the SMILES notation for 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The canonical SMILES for 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid is N#CC1(c2ccccc2)CCC2(CC1)CC(C(=O)O)=NO2.
What is the InChIKey of 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The InChIKey is LLSDAQLWWHXUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-11-15(12-4-2-1-3-5-12)6-8-16(9-7-15)10-13(14(19)20)18-21-16/h1-5H,6-10H2,(H,19,20).
What are the key properties of 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyano-8-phenyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid is sourced from PubChem (CID 9114620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).