2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile

C10H17NO2 — CID 22723505

IUPAC2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile
SMILESCC1(C)OCCC(C(C)(C)C#N)O1
InChIInChI=1S/C10H17NO2/c1-9(2,7-11)8-5-6-12-10(3,4)13-8/h8H,5-6H2,1-4H3
InChIKeyNMVQSFOHLUQHBJ-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.08
Rot. Bonds1

About 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile

2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile (PubChem CID 22723505) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile
PubChem CID22723505
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile
SMILESCC1(C)OCCC(C(C)(C)C#N)O1
InChIInChI=1S/C10H17NO2/c1-9(2,7-11)8-5-6-12-10(3,4)13-8/h8H,5-6H2,1-4H3
InChIKeyNMVQSFOHLUQHBJ-UHFFFAOYSA-N
XLogP2.08
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-2,2-dimethyl-4-(2-methylbutan-2-yl)-1,3-dioxane
CID 141061915
ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate
CID 121003845
2-[(4R)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylpentan-3-one
CID 54227088
2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-2-methylhept-6-en-3-ol
CID 67546637
2-methyl-2-[(2R)-oxan-2-yl]propanenitrile
CID 124670962
(4S)-2,2,4-trimethyl-1,3-dioxane
CID 12587732
2-methyl-2-[(9S)-1,4,7-trioxaspiro[4.4]nonan-9-yl]propanenitrile
CID 125181007
2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 10953638
4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
CID 130696615
CID 59376423
CID 59376423
(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
CID 174865524
(4S)-4-[(2R)-but-3-en-2-yl]-2,2-dimethyl-1,3-dioxane
CID 11957882

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile (CID 22723505) is 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile is CC1(C)OCCC(C(C)(C)C#N)O1.
What is the InChIKey of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile?
The InChIKey is NMVQSFOHLUQHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-9(2,7-11)8-5-6-12-10(3,4)13-8/h8H,5-6H2,1-4H3.
What are the key properties of 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile?
2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile has a molecular weight of 183.25 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanenitrile is sourced from PubChem (CID 22723505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).