3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile

C15H16N2O2 — CID 116996965

IUPAC3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile
SMILESCN1C(=O)C(C)(C)c2cc(C3(C#N)COC3)ccc21
InChIInChI=1S/C15H16N2O2/c1-14(2)11-6-10(15(7-16)8-19-9-15)4-5-12(11)17(3)13(14)18/h4-6H,8-9H2,1-3H3
InChIKeyDHYQVFMTYHWQMD-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.73
Rot. Bonds1

About 3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile

3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile (PubChem CID 116996965) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile
PubChem CID116996965
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile
SMILESCN1C(=O)C(C)(C)c2cc(C3(C#N)COC3)ccc21
InChIInChI=1S/C15H16N2O2/c1-14(2)11-6-10(15(7-16)8-19-9-15)4-5-12(11)17(3)13(14)18/h4-6H,8-9H2,1-3H3
InChIKeyDHYQVFMTYHWQMD-UHFFFAOYSA-N
XLogP1.73
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

((r,s)-1,3-Dimethyl-2-oxo-2,3-dihydro-1h-indol-3-yl)-acetonitrile
CID 10932471
1,3-Dimethyl-2-oxo-3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-indole-5-carbonitrile
CID 101896607
3-[1,3-Dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]propanenitrile
CID 102338706
3-(5-Fluoro-1,3-dimethyl-2-oxoindol-3-yl)-2,2-dimethylpropanenitrile
CID 122383977
3-[1,3-Dimethyl-2-oxo-5-(trifluoromethyl)indol-3-yl]-2,2-dimethylpropanenitrile
CID 132558228
Ethyl 3-(5-cyano-1,3-dimethyl-2-oxoindol-3-yl)-2,2-difluoropropanoate
CID 132820575
Ethyl 2-(1-acetyl-2,3-dihydroindol-5-yl)-2,2-difluoroacetate
CID 162398991
3-(2-Ethoxypropyl)-1,3,5-trimethylindol-2-one
CID 134860660
1,3,3-Trimethyl-2-oxoindole-5-carbonitrile
CID 10679532
2-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]acetonitrile
CID 67887973
1-Butyl-3,3,5-trimethylindol-2-one
CID 69481283
3-[(3S)-1,3-dimethyl-2-oxoindol-3-yl]-2,2-dimethylpropanenitrile
CID 132966678

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile?
The IUPAC name of 3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile (CID 116996965) is 3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile is CN1C(=O)C(C)(C)c2cc(C3(C#N)COC3)ccc21.
What is the InChIKey of 3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile?
The InChIKey is DHYQVFMTYHWQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-14(2)11-6-10(15(7-16)8-19-9-15)4-5-12(11)17(3)13(14)18/h4-6H,8-9H2,1-3H3.
What are the key properties of 3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile?
3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile has a molecular weight of 256.30 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,3-trimethyl-2-oxoindol-5-yl)oxetane-3-carbonitrile is sourced from PubChem (CID 116996965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).