4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile

C15H17NOS — CID 62502913

IUPAC4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile
SMILESN#CC(C(=O)CC1CC2CCC1C2)c1cccs1
InChIInChI=1S/C15H17NOS/c16-9-13(15-2-1-5-18-15)14(17)8-12-7-10-3-4-11(12)6-10/h1-2,5,10-13H,3-4,6-8H2
InChIKeyYKYYPKMJZAOOSG-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.75
Rot. Bonds4

About 4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile

4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile (PubChem CID 62502913) has the molecular formula C15H17NOS and a molecular weight of 259.37 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile
PubChem CID62502913
Molecular FormulaC15H17NOS
Molecular Weight259.37 g/mol
Exact Mass259.10
IUPAC Name4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile
SMILESN#CC(C(=O)CC1CC2CCC1C2)c1cccs1
InChIInChI=1S/C15H17NOS/c16-9-13(15-2-1-5-18-15)14(17)8-12-7-10-3-4-11(12)6-10/h1-2,5,10-13H,3-4,6-8H2
InChIKeyYKYYPKMJZAOOSG-UHFFFAOYSA-N
XLogP3.75
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile
CID 43334457
2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile
CID 112732099
N-(2-bicyclo[2.2.1]heptanylmethyl)-1,1-dithiophen-2-ylmethanamine
CID 63689796
(1S,2R,4S)-N-(dithiophen-2-ylmethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 98872731
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 98857801
N-[[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]methyl]thiophene-2-carboxamide
CID 98153739
methyl 3-cyano-2-oxo-3-thiophen-2-ylpropanoate
CID 16740606
2-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxythiophen-2-yl)ethanone
CID 81119392
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
N-[2-bicyclo[2.2.1]heptanyl(thiophen-2-yl)methyl]ethanamine
CID 61365333
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 11930640

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile (CID 62502913) is 4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile is N#CC(C(=O)CC1CC2CCC1C2)c1cccs1.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile?
The InChIKey is YKYYPKMJZAOOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS/c16-9-13(15-2-1-5-18-15)14(17)8-12-7-10-3-4-11(12)6-10/h1-2,5,10-13H,3-4,6-8H2.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile?
4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile has a molecular weight of 259.37 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile is sourced from PubChem (CID 62502913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).