7-oxospiro[3.3]heptane-2-carbonitrile

C8H9NO — CID 146049845

IUPAC7-oxospiro[3.3]heptane-2-carbonitrile
SMILESN#CC1CC2(CCC2=O)C1
InChIInChI=1S/C8H9NO/c9-5-6-3-8(4-6)2-1-7(8)10/h6H,1-4H2
InChIKeyQZJCKHYDARRUFH-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.27
Rot. Bonds

About 7-oxospiro[3.3]heptane-2-carbonitrile

7-oxospiro[3.3]heptane-2-carbonitrile (PubChem CID 146049845) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 7-oxospiro[3.3]heptane-2-carbonitrile.

Molecular Properties

Compound Name7-oxospiro[3.3]heptane-2-carbonitrile
PubChem CID146049845
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name7-oxospiro[3.3]heptane-2-carbonitrile
SMILESN#CC1CC2(CCC2=O)C1
InChIInChI=1S/C8H9NO/c9-5-6-3-8(4-6)2-1-7(8)10/h6H,1-4H2
InChIKeyQZJCKHYDARRUFH-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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Frequently Asked Questions

What is the IUPAC name of 7-oxospiro[3.3]heptane-2-carbonitrile?
The IUPAC name of 7-oxospiro[3.3]heptane-2-carbonitrile (CID 146049845) is 7-oxospiro[3.3]heptane-2-carbonitrile.
What is the SMILES notation for 7-oxospiro[3.3]heptane-2-carbonitrile?
The canonical SMILES for 7-oxospiro[3.3]heptane-2-carbonitrile is N#CC1CC2(CCC2=O)C1.
What is the InChIKey of 7-oxospiro[3.3]heptane-2-carbonitrile?
The InChIKey is QZJCKHYDARRUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c9-5-6-3-8(4-6)2-1-7(8)10/h6H,1-4H2.
What are the key properties of 7-oxospiro[3.3]heptane-2-carbonitrile?
7-oxospiro[3.3]heptane-2-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 7-oxospiro[3.3]heptane-2-carbonitrile is sourced from PubChem (CID 146049845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).