3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile

C19H23NO — CID 61365930

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
SMILESCC(C)c1ccc(C(C#N)C(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C19H23NO/c1-12(2)14-5-7-15(8-6-14)18(11-20)19(21)17-10-13-3-4-16(17)9-13/h5-8,12-13,16-18H,3-4,9-10H2,1-2H3
InChIKeyNGFTUDXXQKASRI-UHFFFAOYSA-N
MW281.40 g/mol
LogP4.42
Rot. Bonds4

About 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile

3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile (PubChem CID 61365930) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
PubChem CID61365930
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
SMILESCC(C)c1ccc(C(C#N)C(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C19H23NO/c1-12(2)14-5-7-15(8-6-14)18(11-20)19(21)17-10-13-3-4-16(17)9-13/h5-8,12-13,16-18H,3-4,9-10H2,1-2H3
InChIKeyNGFTUDXXQKASRI-UHFFFAOYSA-N
XLogP4.42
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylcyclopentyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 107179047
3-cyclobutyl-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile
CID 43334780
3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-pyridin-2-ylpropanenitrile
CID 47179799
(2R)-2-(1H-benzimidazol-2-yl)-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-oxopropanenitrile
CID 98785892
N-(1-cyanoethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 61365135
3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile
CID 107179005
2-(4-chlorophenyl)-3-(2-methyloxolan-3-yl)-3-oxopropanenitrile
CID 79758655
2-(4-ethoxyphenyl)-3-(2-methylcyclopentyl)-3-oxopropanenitrile
CID 107179045
1-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoroethanone
CID 14435685
N-(1-phenylethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 3272708
2-(4-chlorophenyl)-3-cyclohexyl-3-oxopropanenitrile
CID 13470640
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-propan-2-ylphenyl)propanamide
CID 41455014

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile (CID 61365930) is 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile is CC(C)c1ccc(C(C#N)C(=O)C2CC3CCC2C3)cc1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
The InChIKey is NGFTUDXXQKASRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO/c1-12(2)14-5-7-15(8-6-14)18(11-20)19(21)17-10-13-3-4-16(17)9-13/h5-8,12-13,16-18H,3-4,9-10H2,1-2H3.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile?
3-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-(4-propan-2-ylphenyl)propanenitrile has a molecular weight of 281.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 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-oxo-2-(4-propan-2-ylphenyl)propanenitrile is sourced from PubChem (CID 61365930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).