2-tert-butyl-3-methoxyiminoisoindol-1-one

C13H16N2O2 — CID 141422042

IUPAC2-tert-butyl-3-methoxyiminoisoindol-1-one
SMILESCON=C1c2ccccc2C(=O)N1C(C)(C)C
InChIInChI=1S/C13H16N2O2/c1-13(2,3)15-11(14-17-4)9-7-5-6-8-10(9)12(15)16/h5-8H,1-4H3
InChIKeyQFXVHWDLFOSOCA-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.25
Rot. Bonds1

About 2-tert-butyl-3-methoxyiminoisoindol-1-one

2-tert-butyl-3-methoxyiminoisoindol-1-one (PubChem CID 141422042) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-tert-butyl-3-methoxyiminoisoindol-1-one.

Molecular Properties

Compound Name2-tert-butyl-3-methoxyiminoisoindol-1-one
PubChem CID141422042
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-tert-butyl-3-methoxyiminoisoindol-1-one
SMILESCON=C1c2ccccc2C(=O)N1C(C)(C)C
InChIInChI=1S/C13H16N2O2/c1-13(2,3)15-11(14-17-4)9-7-5-6-8-10(9)12(15)16/h5-8H,1-4H3
InChIKeyQFXVHWDLFOSOCA-UHFFFAOYSA-N
XLogP2.25
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxypropan-2-yl)isoindole-1,3-dione
CID 10035842
2-(3-hydroxy-2,3-dimethylbutan-2-yl)isoindole-1,3-dione
CID 59102632
(2R)-2-(1,3-dioxoisoindol-2-yl)-2-phenylpropanoic acid
CID 102370956
2-tert-butylisoindole-1,3-dione;3-tert-butyl-3-methyloxetane
CID 159277874
3-methoxyimino-1-methylindol-2-one
CID 2729193
2-(4-methylheptan-4-yl)isoindole-1,3-dione
CID 163719982
3-(1,3-dioxoisoindol-2-yl)-2,2,3-trimethylbutanoic acid
CID 65266462
11-tert-butyl-5-methylbenzo[b][1,4]benzodiazepin-6-one
CID 162498946
methyl 2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-phenylpropanoate
CID 90089997
2-tert-butylisoindole-1,3-dione;2-(3-tert-butylphenyl)isoindole-1,3-dione;1-methoxy-4-[2-(4-methoxyphenyl)propan-2-yl]benzene
CID 157087503
2-(1-hydroxy-2-phenylpropan-2-yl)isoindole-1,3-dione
CID 105059304
2-(1,3-dioxoisoindol-2-yl)-3-hydroxy-2-methylpropanoic acid
CID 57007568

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methoxyiminoisoindol-1-one?
The IUPAC name of 2-tert-butyl-3-methoxyiminoisoindol-1-one (CID 141422042) is 2-tert-butyl-3-methoxyiminoisoindol-1-one.
What is the SMILES notation for 2-tert-butyl-3-methoxyiminoisoindol-1-one?
The canonical SMILES for 2-tert-butyl-3-methoxyiminoisoindol-1-one is CON=C1c2ccccc2C(=O)N1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-methoxyiminoisoindol-1-one?
The InChIKey is QFXVHWDLFOSOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,3)15-11(14-17-4)9-7-5-6-8-10(9)12(15)16/h5-8H,1-4H3.
What are the key properties of 2-tert-butyl-3-methoxyiminoisoindol-1-one?
2-tert-butyl-3-methoxyiminoisoindol-1-one has a molecular weight of 232.28 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methoxyiminoisoindol-1-one is sourced from PubChem (CID 141422042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).