2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile

C12H14N2O — CID 112732099

IUPAC2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile
SMILESN#CC(C#N)C(=O)CC1CC2CCC1C2
InChIInChI=1S/C12H14N2O/c13-6-11(7-14)12(15)5-10-4-8-1-2-9(10)3-8/h8-11H,1-5H2
InChIKeyGJJQNKHHWREPJH-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.05
Rot. Bonds3

About 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile

2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile (PubChem CID 112732099) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile
PubChem CID112732099
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile
SMILESN#CC(C#N)C(=O)CC1CC2CCC1C2
InChIInChI=1S/C12H14N2O/c13-6-11(7-14)12(15)5-10-4-8-1-2-9(10)3-8/h8-11H,1-5H2
InChIKeyGJJQNKHHWREPJH-UHFFFAOYSA-N
XLogP2.05
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile with MolForge

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Related Compounds

4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile
CID 61496740
1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 103311521
4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile
CID 62502913
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
2-(2-bicyclo[2.2.1]heptanyl)-N-(1-cyano-2-methylpropyl)acetamide
CID 63931263
2-(2-bicyclo[2.2.1]heptanyl)-N-(1-cyanopropyl)acetamide
CID 55137320
4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile
CID 43334457
2-(2-bicyclo[2.2.1]heptanyl)-N-(3-cyanopropyl)acetamide
CID 55209376
1-(2-bicyclo[2.2.1]heptanyl)-3-ethoxyhexan-2-one
CID 116707982
2-(2-bicyclo[2.2.1]heptanyl)-N,N-dimethylacetamide
CID 42910279
3-(2-bicyclo[2.2.1]heptanyl)-1-cyclohexyl-1-ethoxypropan-2-one
CID 116751322

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile (CID 112732099) is 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile is N#CC(C#N)C(=O)CC1CC2CCC1C2.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile?
The InChIKey is GJJQNKHHWREPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c13-6-11(7-14)12(15)5-10-4-8-1-2-9(10)3-8/h8-11H,1-5H2.
What are the key properties of 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile?
2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile has a molecular weight of 202.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile is sourced from PubChem (CID 112732099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).