2-oxospiro[3.3]heptane-6-carbonitrile

C8H9NO — CID 131452790

IUPAC2-oxospiro[3.3]heptane-6-carbonitrile
SMILESN#CC1CC2(CC(=O)C2)C1
InChIInChI=1S/C8H9NO/c9-5-6-1-8(2-6)3-7(10)4-8/h6H,1-4H2
InChIKeyLJIPLNQVKHRPPX-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.27
Rot. Bonds

About 2-oxospiro[3.3]heptane-6-carbonitrile

2-oxospiro[3.3]heptane-6-carbonitrile (PubChem CID 131452790) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-oxospiro[3.3]heptane-6-carbonitrile.

Molecular Properties

Compound Name2-oxospiro[3.3]heptane-6-carbonitrile
PubChem CID131452790
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name2-oxospiro[3.3]heptane-6-carbonitrile
SMILESN#CC1CC2(CC(=O)C2)C1
InChIInChI=1S/C8H9NO/c9-5-6-1-8(2-6)3-7(10)4-8/h6H,1-4H2
InChIKeyLJIPLNQVKHRPPX-UHFFFAOYSA-N
XLogP1.27
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1s,3s)-3-Acetyl-2,2-dimethylcyclobutyl]acetonitrile
CID 768677
5-Oxospiro[3.3]heptane-2-carbonitrile
CID 146049845
2-Methyl-6-oxospiro[3.3]heptane-2-carbonitrile
CID 177802006
(3-Acetyl-2,2-dimethylcyclobutyl)acetonitrile
CID 5114473
7-(3-Fluoro-1-bicyclo[1.1.1]pentanyl)-5,5-dimethyl-7-oxoheptanenitrile
CID 155229510
3-Oxo-3-(3-(trifluoromethyl)bicyclo[1.1.1]pentan-1-yl)propanenitrile
CID 162485620
3-Oxo-3-[2-(trifluoromethyl)spiro[3.3]heptan-2-yl]propanenitrile
CID 163292078
3-(3-Fluoro-1-bicyclo[1.1.1]pentanyl)-3-oxopropanenitrile
CID 164765490
3-(2,2-Difluorospiro[3.3]heptan-6-yl)-3-oxopropanenitrile
CID 164765508
2-Cyclobutyl-3-oxo-3-[1-(trifluoromethyl)cyclobutyl]propanenitrile
CID 169169692
2-[3-(Trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]acetyl cyanide
CID 175869913
2-(3-Fluorobicyclo[1.1.1]pentane-1-carbonyl)-3,3-dimethylbutanenitrile
CID 178936583

Frequently Asked Questions

What is the IUPAC name of 2-oxospiro[3.3]heptane-6-carbonitrile?
The IUPAC name of 2-oxospiro[3.3]heptane-6-carbonitrile (CID 131452790) is 2-oxospiro[3.3]heptane-6-carbonitrile.
What is the SMILES notation for 2-oxospiro[3.3]heptane-6-carbonitrile?
The canonical SMILES for 2-oxospiro[3.3]heptane-6-carbonitrile is N#CC1CC2(CC(=O)C2)C1.
What is the InChIKey of 2-oxospiro[3.3]heptane-6-carbonitrile?
The InChIKey is LJIPLNQVKHRPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c9-5-6-1-8(2-6)3-7(10)4-8/h6H,1-4H2.
What are the key properties of 2-oxospiro[3.3]heptane-6-carbonitrile?
2-oxospiro[3.3]heptane-6-carbonitrile has a molecular weight of 135.17 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxospiro[3.3]heptane-6-carbonitrile is sourced from PubChem (CID 131452790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).