4,4-dimethyloxetane-2-carbonitrile

C6H9NO — CID 71433133

IUPAC4,4-dimethyloxetane-2-carbonitrile
SMILESCC1(C)CC(C#N)O1
InChIInChI=1S/C6H9NO/c1-6(2)3-5(4-7)8-6/h5H,3H2,1-2H3
InChIKeyLWXFTEQTASXCOD-UHFFFAOYSA-N
MW111.14 g/mol
LogP1.08
Rot. Bonds

About 4,4-dimethyloxetane-2-carbonitrile

4,4-dimethyloxetane-2-carbonitrile (PubChem CID 71433133) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 4,4-dimethyloxetane-2-carbonitrile.

Molecular Properties

Compound Name4,4-dimethyloxetane-2-carbonitrile
PubChem CID71433133
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name4,4-dimethyloxetane-2-carbonitrile
SMILESCC1(C)CC(C#N)O1
InChIInChI=1S/C6H9NO/c1-6(2)3-5(4-7)8-6/h5H,3H2,1-2H3
InChIKeyLWXFTEQTASXCOD-UHFFFAOYSA-N
XLogP1.08
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyloxetane-2-carbonitrile?
The IUPAC name of 4,4-dimethyloxetane-2-carbonitrile (CID 71433133) is 4,4-dimethyloxetane-2-carbonitrile.
What is the SMILES notation for 4,4-dimethyloxetane-2-carbonitrile?
The canonical SMILES for 4,4-dimethyloxetane-2-carbonitrile is CC1(C)CC(C#N)O1.
What is the InChIKey of 4,4-dimethyloxetane-2-carbonitrile?
The InChIKey is LWXFTEQTASXCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-6(2)3-5(4-7)8-6/h5H,3H2,1-2H3.
What are the key properties of 4,4-dimethyloxetane-2-carbonitrile?
4,4-dimethyloxetane-2-carbonitrile has a molecular weight of 111.14 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyloxetane-2-carbonitrile is sourced from PubChem (CID 71433133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).