3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile

C15H18N2O — CID 132966678

IUPAC3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile
SMILESCN1C(=O)[C@@](C)(CC(C)(C)C#N)c2ccccc21
InChIInChI=1S/C15H18N2O/c1-14(2,10-16)9-15(3)11-7-5-6-8-12(11)17(4)13(15)18/h5-8H,9H2,1-4H3/t15-/m0/s1
InChIKeyCAGAQZYOFKLBIC-HNNXBMFYSA-N
MW242.32 g/mol
LogP2.86
Rot. Bonds2

About 3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile

3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile (PubChem CID 132966678) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile
PubChem CID132966678
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile
SMILESCN1C(=O)[C@@](C)(CC(C)(C)C#N)c2ccccc21
InChIInChI=1S/C15H18N2O/c1-14(2,10-16)9-15(3)11-7-5-6-8-12(11)17(4)13(15)18/h5-8H,9H2,1-4H3/t15-/m0/s1
InChIKeyCAGAQZYOFKLBIC-HNNXBMFYSA-N
XLogP2.86
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile (CID 132966678) is 3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile is CN1C(=O)[C@@](C)(CC(C)(C)C#N)c2ccccc21.
What is the InChIKey of 3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile?
The InChIKey is CAGAQZYOFKLBIC-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-14(2,10-16)9-15(3)11-7-5-6-8-12(11)17(4)13(15)18/h5-8H,9H2,1-4H3/t15-/m0/s1.
What are the key properties of 3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile?
3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile has a molecular weight of 242.32 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 132966678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).