3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile

C12H17NO — CID 134987656

IUPAC3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile
SMILESCC1(C)[C@@H]2CC[C@H]1C(=O)[C@H]2CCC#N
InChIInChI=1S/C12H17NO/c1-12(2)9-5-6-10(12)11(14)8(9)4-3-7-13/h8-10H,3-6H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyOWLVJNXJVMVCMN-AEJSXWLSSA-N
MW191.27 g/mol
LogP2.54
Rot. Bonds2

About 3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile

3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile (PubChem CID 134987656) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile.

Molecular Properties

Compound Name3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile
PubChem CID134987656
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile
SMILESCC1(C)[C@@H]2CC[C@H]1C(=O)[C@H]2CCC#N
InChIInChI=1S/C12H17NO/c1-12(2)9-5-6-10(12)11(14)8(9)4-3-7-13/h8-10H,3-6H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyOWLVJNXJVMVCMN-AEJSXWLSSA-N
XLogP2.54
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile?
The IUPAC name of 3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile (CID 134987656) is 3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile.
What is the SMILES notation for 3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile?
The canonical SMILES for 3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile is CC1(C)[C@@H]2CC[C@H]1C(=O)[C@H]2CCC#N.
What is the InChIKey of 3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile?
The InChIKey is OWLVJNXJVMVCMN-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H17NO/c1-12(2)9-5-6-10(12)11(14)8(9)4-3-7-13/h8-10H,3-6H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of 3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile?
3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile has a molecular weight of 191.27 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,4R)-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]propanenitrile is sourced from PubChem (CID 134987656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).