3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile

C12H19NO — CID 130631730

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)C1CC2CCC1C2
InChIInChI=1S/C12H19NO/c1-12(2,7-13)11(14)10-6-8-3-4-9(10)5-8/h8-11,14H,3-6H2,1-2H3
InChIKeyBZTIOCCAKJCRHW-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.33
Rot. Bonds2

About 3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile

3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile (PubChem CID 130631730) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile
PubChem CID130631730
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile
SMILESCC(C)(C#N)C(O)C1CC2CCC1C2
InChIInChI=1S/C12H19NO/c1-12(2,7-13)11(14)10-6-8-3-4-9(10)5-8/h8-11,14H,3-6H2,1-2H3
InChIKeyBZTIOCCAKJCRHW-UHFFFAOYSA-N
XLogP2.33
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 134975675
(1R)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 130127391
2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile
CID 11252164
1-(2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutan-1-amine
CID 130494691
amino(2-bicyclo[2.2.1]heptanyl)methanol
CID 166969475
1-(2-bicyclo[2.2.1]heptanyl)prop-2-en-1-ol
CID 115814815
2-(1-hydroperoxy-2,2-dimethylpropyl)bicyclo[2.2.1]heptane
CID 58636264
(2R,4S)-2-propan-2-ylbicyclo[2.2.1]heptane
CID 58921505
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]propan-2-ol
CID 60884968
2-(2-deuteriopropan-2-yl)bicyclo[2.2.1]heptane
CID 59907316
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60635607
2-(dibromomethyl)bicyclo[2.2.1]heptane
CID 68736675

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile (CID 130631730) is 3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile is CC(C)(C#N)C(O)C1CC2CCC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile?
The InChIKey is BZTIOCCAKJCRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-12(2,7-13)11(14)10-6-8-3-4-9(10)5-8/h8-11,14H,3-6H2,1-2H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile?
3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile has a molecular weight of 193.29 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile is sourced from PubChem (CID 130631730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).