2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile

C11H19NO — CID 89146881

IUPAC2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile
SMILESCC1(C)CCC[C@@H](C(C)(C)C#N)O1
InChIInChI=1S/C11H19NO/c1-10(2,8-12)9-6-5-7-11(3,4)13-9/h9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyUPAVPHRBAVUPDB-VIFPVBQESA-N
MW181.28 g/mol
LogP2.88
Rot. Bonds1

About 2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile

2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile (PubChem CID 89146881) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile
PubChem CID89146881
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile
SMILESCC1(C)CCC[C@@H](C(C)(C)C#N)O1
InChIInChI=1S/C11H19NO/c1-10(2,8-12)9-6-5-7-11(3,4)13-9/h9H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyUPAVPHRBAVUPDB-VIFPVBQESA-N
XLogP2.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile (CID 89146881) is 2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile is CC1(C)CCC[C@@H](C(C)(C)C#N)O1.
What is the InChIKey of 2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile?
The InChIKey is UPAVPHRBAVUPDB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO/c1-10(2,8-12)9-6-5-7-11(3,4)13-9/h9H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of 2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile?
2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile has a molecular weight of 181.28 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6,6-dimethyloxan-2-yl]-2-methylpropanenitrile is sourced from PubChem (CID 89146881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).