5,5-dimethyl-2-oxooxane-3-carbonitrile

C8H11NO2 — CID 134893660

IUPAC5,5-dimethyl-2-oxooxane-3-carbonitrile
SMILESCC1(C)COC(=O)C(C#N)C1
InChIInChI=1S/C8H11NO2/c1-8(2)3-6(4-9)7(10)11-5-8/h6H,3,5H2,1-2H3
InChIKeyPAVMLQOOZARXMX-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.10
Rot. Bonds

About 5,5-dimethyl-2-oxooxane-3-carbonitrile

5,5-dimethyl-2-oxooxane-3-carbonitrile (PubChem CID 134893660) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 5,5-dimethyl-2-oxooxane-3-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-2-oxooxane-3-carbonitrile
PubChem CID134893660
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name5,5-dimethyl-2-oxooxane-3-carbonitrile
SMILESCC1(C)COC(=O)C(C#N)C1
InChIInChI=1S/C8H11NO2/c1-8(2)3-6(4-9)7(10)11-5-8/h6H,3,5H2,1-2H3
InChIKeyPAVMLQOOZARXMX-UHFFFAOYSA-N
XLogP1.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-5,5-dimethyloxan-2-one
CID 70489948
5-ethyl-2-oxooxolane-3-carbonitrile
CID 13130972
3,3,5-trichloro-7,7-dimethyloxocan-2-one
CID 15205967
3-fluoro-4,4-dimethyloxolan-2-one
CID 102597202
3-amino-4,4-dimethyloxolan-2-one
CID 13247950
7,7-dimethyl-1,3,5-trioxocane-2,4-dione
CID 88770359
3,3,12,12-tetramethyl-1,5,10,14-tetraoxacyclooctadecane-6,9,15,18-tetrone
CID 604363
(3R,4S)-4-hydroxy-3,4-dimethyloxolan-2-one
CID 10820550
4a,8,8-trimethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile
CID 135272623
6,6-dimethyl-1,4-oxazepane-2,3-dione
CID 143776070
(2R,4aS,8aR)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,5,6,8a-hexahydrochromene-6-carbonitrile
CID 162497673
(1S,2S,4R)-1-methyl-5-oxobicyclo[2.2.1]heptane-2-carbonitrile
CID 11804929

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-oxooxane-3-carbonitrile?
The IUPAC name of 5,5-dimethyl-2-oxooxane-3-carbonitrile (CID 134893660) is 5,5-dimethyl-2-oxooxane-3-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-2-oxooxane-3-carbonitrile?
The canonical SMILES for 5,5-dimethyl-2-oxooxane-3-carbonitrile is CC1(C)COC(=O)C(C#N)C1.
What is the InChIKey of 5,5-dimethyl-2-oxooxane-3-carbonitrile?
The InChIKey is PAVMLQOOZARXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-8(2)3-6(4-9)7(10)11-5-8/h6H,3,5H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-oxooxane-3-carbonitrile?
5,5-dimethyl-2-oxooxane-3-carbonitrile has a molecular weight of 153.18 g/mol, XLogP of 1.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-oxooxane-3-carbonitrile is sourced from PubChem (CID 134893660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).