4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile

C9H13NO — CID 176797202

IUPAC4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile
SMILESCC(C)C12COC(C#N)(C1)C2
InChIInChI=1S/C9H13NO/c1-7(2)8-3-9(4-8,5-10)11-6-8/h7H,3-4,6H2,1-2H3
InChIKeyYANJPXARDWGOIR-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.72
Rot. Bonds1

About 4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile

4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile (PubChem CID 176797202) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile.

Molecular Properties

Compound Name4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile
PubChem CID176797202
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile
SMILESCC(C)C12COC(C#N)(C1)C2
InChIInChI=1S/C9H13NO/c1-7(2)8-3-9(4-8,5-10)11-6-8/h7H,3-4,6H2,1-2H3
InChIKeyYANJPXARDWGOIR-UHFFFAOYSA-N
XLogP1.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-4-propan-2-yl-2-oxabicyclo[2.1.1]hexane
CID 134166265
1,3,5,7-tetra(propan-2-yl)adamantane
CID 11381171
1-ethyl-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
CID 3053992
(4S)-2,2-dimethyl-4-propan-2-yloxane-4-carbonitrile
CID 7560630
(4R)-2,2-dimethyl-4-propan-2-yloxane-4-carbonitrile
CID 7560631
(3R)-3-propan-2-yloxolane-3-carbonitrile
CID 164551100
1,4-di(propan-2-yl)bicyclo[2.2.1]heptane;1,4-di(propan-2-yl)bicyclo[2.2.2]octane
CID 159542444
1-propan-2-yl-3-oxabicyclo[3.1.1]heptane
CID 177123035
1-propan-2-ylcyclopentane-1-carbonitrile
CID 58070341
1-(3,5-dichlorophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
CID 156500441
ethane;1-(propan-2-ylamino)cyclopropane-1-carbonitrile
CID 162749056
1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone
CID 167326775

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile?
The IUPAC name of 4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile (CID 176797202) is 4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile.
What is the SMILES notation for 4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile?
The canonical SMILES for 4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile is CC(C)C12COC(C#N)(C1)C2.
What is the InChIKey of 4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile?
The InChIKey is YANJPXARDWGOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-7(2)8-3-9(4-8,5-10)11-6-8/h7H,3-4,6H2,1-2H3.
What are the key properties of 4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile?
4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile has a molecular weight of 151.21 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-oxabicyclo[2.1.1]hexane-1-carbonitrile is sourced from PubChem (CID 176797202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).