3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile

C14H16N2O3 — CID 132919206

IUPAC3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile
SMILESCN1C(=O)C(C#N)(OOC(C)(C)C)c2ccccc21
InChIInChI=1S/C14H16N2O3/c1-13(2,3)18-19-14(9-15)10-7-5-6-8-11(10)16(4)12(14)17/h5-8H,1-4H3
InChIKeyBPJUMLHMFDPBSX-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.13
Rot. Bonds2

About 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile

3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile (PubChem CID 132919206) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile.

Molecular Properties

Compound Name3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile
PubChem CID132919206
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile
SMILESCN1C(=O)C(C#N)(OOC(C)(C)C)c2ccccc21
InChIInChI=1S/C14H16N2O3/c1-13(2,3)18-19-14(9-15)10-7-5-6-8-11(10)16(4)12(14)17/h5-8H,1-4H3
InChIKeyBPJUMLHMFDPBSX-UHFFFAOYSA-N
XLogP2.13
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1'-methylspiro[cyclopropane-1,3'-indole]-2'-one
CID 14317864
(1S,5S,6S)-2-amino-4,4-dimethoxy-1'-methyl-2'-oxospiro[3-azabicyclo[3.1.0]hex-2-ene-6,3'-indole]-1,5-dicarbonitrile
CID 7343930
3-(1,3-dimethyl-2-oxoindol-3-yl)-2-methylpropanenitrile
CID 162413977
1,3,3,4,4-pentamethylquinolin-2-one
CID 57425073
4-[3-(4-cyanophenyl)-1-methyl-2-oxoindol-3-yl]benzonitrile
CID 175909189
methyl (3S)-3-[(3S)-3-methoxycarbonyl-1-methyl-2-oxoindol-3-yl]-1-methyl-2-oxoindole-3-carboxylate
CID 122219444
3-benzyl-1-methyl-3-(2-phenylpropan-2-ylperoxy)indol-2-one
CID 154712691
(1-methyl-2-oxo-3-phenylindol-3-yl)methyl thiocyanate
CID 135035463
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681
(3R)-3-hydroxy-1-methyl-3-(trifluoromethyl)indol-2-one
CID 92845660
3-chloro-1-methyl-3-(trichloromethyl)indol-2-one
CID 121215854
1'-methylspiro[benzimidazole-2,3'-indole]-2'-one
CID 659228

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile?
The IUPAC name of 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile (CID 132919206) is 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile.
What is the SMILES notation for 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile?
The canonical SMILES for 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile is CN1C(=O)C(C#N)(OOC(C)(C)C)c2ccccc21.
What is the InChIKey of 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile?
The InChIKey is BPJUMLHMFDPBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-13(2,3)18-19-14(9-15)10-7-5-6-8-11(10)16(4)12(14)17/h5-8H,1-4H3.
What are the key properties of 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile?
3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile has a molecular weight of 260.29 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylperoxy-1-methyl-2-oxoindole-3-carbonitrile is sourced from PubChem (CID 132919206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).