2,6,6-trimethyloxane-2-carbonitrile

C9H15NO — CID 4978181

IUPAC2,6,6-trimethyloxane-2-carbonitrile
SMILESCC1(C)CCCC(C)(C#N)O1
InChIInChI=1S/C9H15NO/c1-8(2)5-4-6-9(3,7-10)11-8/h4-6H2,1-3H3
InChIKeyNMPGXAPZEWDEQW-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.25
Rot. Bonds

About 2,6,6-trimethyloxane-2-carbonitrile

2,6,6-trimethyloxane-2-carbonitrile (PubChem CID 4978181) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2,6,6-trimethyloxane-2-carbonitrile.

Molecular Properties

Compound Name2,6,6-trimethyloxane-2-carbonitrile
PubChem CID4978181
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2,6,6-trimethyloxane-2-carbonitrile
SMILESCC1(C)CCCC(C)(C#N)O1
InChIInChI=1S/C9H15NO/c1-8(2)5-4-6-9(3,7-10)11-8/h4-6H2,1-3H3
InChIKeyNMPGXAPZEWDEQW-UHFFFAOYSA-N
XLogP2.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyloxane-2-carbonitrile?
The IUPAC name of 2,6,6-trimethyloxane-2-carbonitrile (CID 4978181) is 2,6,6-trimethyloxane-2-carbonitrile.
What is the SMILES notation for 2,6,6-trimethyloxane-2-carbonitrile?
The canonical SMILES for 2,6,6-trimethyloxane-2-carbonitrile is CC1(C)CCCC(C)(C#N)O1.
What is the InChIKey of 2,6,6-trimethyloxane-2-carbonitrile?
The InChIKey is NMPGXAPZEWDEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-8(2)5-4-6-9(3,7-10)11-8/h4-6H2,1-3H3.
What are the key properties of 2,6,6-trimethyloxane-2-carbonitrile?
2,6,6-trimethyloxane-2-carbonitrile has a molecular weight of 153.22 g/mol, XLogP of 2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyloxane-2-carbonitrile is sourced from PubChem (CID 4978181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).