2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile

C10H12N2 — CID 11252164

IUPAC2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile
SMILESN#CC(C#N)[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H12N2/c11-5-9(6-12)10-4-7-1-2-8(10)3-7/h7-10H,1-4H2/t7-,8+,10-/m1/s1
InChIKeyUXOKKDIPOGPHIA-KHQFGBGNSA-N
MW160.22 g/mol
LogP2.09
Rot. Bonds1

About 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile

2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile (PubChem CID 11252164) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile.

Molecular Properties

Compound Name2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile
PubChem CID11252164
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile
SMILESN#CC(C#N)[C@@H]1C[C@@H]2CC[C@H]1C2
InChIInChI=1S/C10H12N2/c11-5-9(6-12)10-4-7-1-2-8(10)3-7/h7-10H,1-4H2/t7-,8+,10-/m1/s1
InChIKeyUXOKKDIPOGPHIA-KHQFGBGNSA-N
XLogP2.09
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(dibromomethyl)bicyclo[2.2.1]heptane
CID 68736675
(2R,4S)-2-propan-2-ylbicyclo[2.2.1]heptane
CID 58921505
3-(2-bicyclo[2.2.1]heptanyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 130631730
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 134975675
amino(2-bicyclo[2.2.1]heptanyl)methanol
CID 166969475
2-(2-deuteriopropan-2-yl)bicyclo[2.2.1]heptane
CID 59907316
(1R)-1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethanol
CID 130127391
(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonitrile
CID 6994024
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-cyanoacetamide
CID 98150839
1-(2-bicyclo[2.2.1]heptanyl)prop-2-en-1-ol
CID 115814815
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]cyanamide
CID 55287804
1-(2-bicyclo[2.2.1]heptanyl)-2,2-dimethylbutan-1-amine
CID 130494691

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile?
The IUPAC name of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile (CID 11252164) is 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile.
What is the SMILES notation for 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile?
The canonical SMILES for 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile is N#CC(C#N)[C@@H]1C[C@@H]2CC[C@H]1C2.
What is the InChIKey of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile?
The InChIKey is UXOKKDIPOGPHIA-KHQFGBGNSA-N. The full InChI is InChI=1S/C10H12N2/c11-5-9(6-12)10-4-7-1-2-8(10)3-7/h7-10H,1-4H2/t7-,8+,10-/m1/s1.
What are the key properties of 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile?
2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile has a molecular weight of 160.22 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]propanedinitrile is sourced from PubChem (CID 11252164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).