2,2-dimethyl-3-(oxan-2-yl)propanenitrile

C10H17NO — CID 122240166

IUPAC2,2-dimethyl-3-(oxan-2-yl)propanenitrile
SMILESCC(C)(C#N)CC1CCCCO1
InChIInChI=1S/C10H17NO/c1-10(2,8-11)7-9-5-3-4-6-12-9/h9H,3-7H2,1-2H3
InChIKeyMVBOVXXNPOAIDI-UHFFFAOYSA-N
MW167.25 g/mol
LogP2.50
Rot. Bonds2

About 2,2-dimethyl-3-(oxan-2-yl)propanenitrile

2,2-dimethyl-3-(oxan-2-yl)propanenitrile (PubChem CID 122240166) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-(oxan-2-yl)propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(oxan-2-yl)propanenitrile
PubChem CID122240166
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2,2-dimethyl-3-(oxan-2-yl)propanenitrile
SMILESCC(C)(C#N)CC1CCCCO1
InChIInChI=1S/C10H17NO/c1-10(2,8-11)7-9-5-3-4-6-12-9/h9H,3-7H2,1-2H3
InChIKeyMVBOVXXNPOAIDI-UHFFFAOYSA-N
XLogP2.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,2-dimethylbutyl)-oxacyclononadecane
CID 173129574
2,2-dimethyl-6-(oxolan-2-ylmethoxy)hexanenitrile
CID 106710387
(2R)-2-(2,2-dimethylpropyl)oxolane
CID 58780469
(2S)-2-(2,2-dimethylpropyl)oxolane
CID 58780523
2-(2,2-dimethylpropyl)oxolane;ethane
CID 155737583
2-methyl-2-[(2R)-oxan-2-yl]propanenitrile
CID 124670962
(2S)-2-(fluoromethyl)oxane
CID 126712338
ethane;[(2S)-oxan-2-yl]methanol;hydrate
CID 168916263
2-(3-chloro-2,2-dimethylpropyl)oxolane
CID 66059944
2,2-dimethyl-3-[(2S)-oxolan-2-yl]propan-1-amine
CID 94565548
2-(oxan-2-ylmethyl)oxane
CID 67860654
2-cyclopropyl-1-(oxolan-2-yl)propan-2-amine
CID 82237698

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(oxan-2-yl)propanenitrile?
The IUPAC name of 2,2-dimethyl-3-(oxan-2-yl)propanenitrile (CID 122240166) is 2,2-dimethyl-3-(oxan-2-yl)propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-(oxan-2-yl)propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-(oxan-2-yl)propanenitrile is CC(C)(C#N)CC1CCCCO1.
What is the InChIKey of 2,2-dimethyl-3-(oxan-2-yl)propanenitrile?
The InChIKey is MVBOVXXNPOAIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-10(2,8-11)7-9-5-3-4-6-12-9/h9H,3-7H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(oxan-2-yl)propanenitrile?
2,2-dimethyl-3-(oxan-2-yl)propanenitrile has a molecular weight of 167.25 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(oxan-2-yl)propanenitrile is sourced from PubChem (CID 122240166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).