5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile

C11H15NO2 — CID 167096807

IUPAC5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
SMILESCC1(C)C2CC3C1OC(O)C3(C#N)C2
InChIInChI=1S/C11H15NO2/c1-10(2)6-3-7-8(10)14-9(13)11(7,4-6)5-12/h6-9,13H,3-4H2,1-2H3
InChIKeyLPMOCMQQTPCMFC-UHFFFAOYSA-N
MW193.25 g/mol
LogP1.28
Rot. Bonds

About 5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile

5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile (PubChem CID 167096807) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is 5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile.

Molecular Properties

Compound Name5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
PubChem CID167096807
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC Name5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
SMILESCC1(C)C2CC3C1OC(O)C3(C#N)C2
InChIInChI=1S/C11H15NO2/c1-10(2)6-3-7-8(10)14-9(13)11(7,4-6)5-12/h6-9,13H,3-4H2,1-2H3
InChIKeyLPMOCMQQTPCMFC-UHFFFAOYSA-N
XLogP1.28
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile
CID 59380735
[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 146753924
(1S,6S)-4,7,7-trimethyl-3-oxatricyclo[4.1.1.02,4]octane
CID 169187540
6,6-dimethyl-3-oxabicyclo[3.1.1]heptan-2-ol
CID 91002830
(1S,3R,5S)-3-hydroxybicyclo[3.1.0]hexane-1-carbonitrile
CID 130905997
[2-[(6-cyano-5-hydroxy-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2-tert-butyl-2-methylpentanoate
CID 91095734
1,2-dimethyladamantane-2-carbonitrile
CID 59962108
(1S,2R,4S,6R)-2-ethynyl-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ol
CID 50937774
CID 134854947
CID 134854947
(1R,2S,6R,8R)-6,9,9-trimethyl-4-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11199126
(1R,2R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-ol
CID 11263535
4,8,8-trimethyl-3-oxatricyclo[5.1.0.02,4]octan-5-ol
CID 130145168

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The IUPAC name of 5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile (CID 167096807) is 5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile.
What is the SMILES notation for 5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The canonical SMILES for 5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile is CC1(C)C2CC3C1OC(O)C3(C#N)C2.
What is the InChIKey of 5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
The InChIKey is LPMOCMQQTPCMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-10(2)6-3-7-8(10)14-9(13)11(7,4-6)5-12/h6-9,13H,3-4H2,1-2H3.
What are the key properties of 5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile?
5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile has a molecular weight of 193.25 g/mol, XLogP of 1.28, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonane-6-carbonitrile is sourced from PubChem (CID 167096807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).