7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile

C17H15NO — CID 172635839

IUPAC7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile
SMILESN#CC1CC2(COC2)C1c1ccc2ccccc2c1
InChIInChI=1S/C17H15NO/c18-9-15-8-17(10-19-11-17)16(15)14-6-5-12-3-1-2-4-13(12)7-14/h1-7,15-16H,8,10-11H2
InChIKeyZQCKECBOAUIBMU-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.48
Rot. Bonds1

About 7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile

7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile (PubChem CID 172635839) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is 7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile.

Molecular Properties

Compound Name7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile
PubChem CID172635839
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile
SMILESN#CC1CC2(COC2)C1c1ccc2ccccc2c1
InChIInChI=1S/C17H15NO/c18-9-15-8-17(10-19-11-17)16(15)14-6-5-12-3-1-2-4-13(12)7-14/h1-7,15-16H,8,10-11H2
InChIKeyZQCKECBOAUIBMU-UHFFFAOYSA-N
XLogP3.48
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile?
The IUPAC name of 7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile (CID 172635839) is 7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile.
What is the SMILES notation for 7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile?
The canonical SMILES for 7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile is N#CC1CC2(COC2)C1c1ccc2ccccc2c1.
What is the InChIKey of 7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile?
The InChIKey is ZQCKECBOAUIBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO/c18-9-15-8-17(10-19-11-17)16(15)14-6-5-12-3-1-2-4-13(12)7-14/h1-7,15-16H,8,10-11H2.
What are the key properties of 7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile?
7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile has a molecular weight of 249.31 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-naphthalen-2-yl-2-oxaspiro[3.3]heptane-6-carbonitrile is sourced from PubChem (CID 172635839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).