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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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).