2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile

C18H24N2O2 — CID 110449298

IUPAC2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
SMILESCOc1cc(C)c2c(c1C(C)C)C(C#N)N(C(C)(C)C)C2=O
InChIInChI=1S/C18H24N2O2/c1-10(2)14-13(22-7)8-11(3)15-16(14)12(9-19)20(17(15)21)18(4,5)6/h8,10,12H,1-7H3
InChIKeySWFOLLYMZBQENR-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.95
Rot. Bonds2

About 2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile

2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile (PubChem CID 110449298) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
PubChem CID110449298
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
SMILESCOc1cc(C)c2c(c1C(C)C)C(C#N)N(C(C)(C)C)C2=O
InChIInChI=1S/C18H24N2O2/c1-10(2)14-13(22-7)8-11(3)15-16(14)12(9-19)20(17(15)21)18(4,5)6/h8,10,12H,1-7H3
InChIKeySWFOLLYMZBQENR-UHFFFAOYSA-N
XLogP3.95
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxycyclohexyl)-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
CID 110449328
6-methoxy-4-methyl-2-[(1-methylimidazol-2-yl)methyl]-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile
CID 110449326
2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448822
3-[1-(aminomethyl)-6-methoxy-4-methyl-7-propan-2-yl-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-ol
CID 110450109
2-(2-methoxy-4,5-dimethylanilino)propanenitrile
CID 115129852
2-amino-2-(4-methoxy-2,3,6-trimethylphenyl)acetonitrile
CID 116851070
3-(2-methoxy-4,5-dimethylphenyl)sulfonyl-2-methylpropanenitrile
CID 82020926
2-(2-methoxy-4,6-dimethylphenyl)-2-(methylamino)acetonitrile
CID 116955039
7-methoxy-5,8-dimethyl-4-propan-2-yl-3,4-dihydro-2H-isoquinolin-1-one
CID 82130921
2-(2,2-dimethoxyethyl)-5,7-dimethoxy-3-oxo-1H-isoindole-1-carbonitrile
CID 110448981
4-methoxy-2-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448244
methyl 2-(7-chloro-1-cyano-4-methoxy-3-oxo-1H-isoindol-2-yl)propanoate
CID 110449023

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile (CID 110449298) is 2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile is COc1cc(C)c2c(c1C(C)C)C(C#N)N(C(C)(C)C)C2=O.
What is the InChIKey of 2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile?
The InChIKey is SWFOLLYMZBQENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-10(2)14-13(22-7)8-11(3)15-16(14)12(9-19)20(17(15)21)18(4,5)6/h8,10,12H,1-7H3.
What are the key properties of 2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile?
2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile has a molecular weight of 300.40 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-methoxy-4-methyl-3-oxo-7-propan-2-yl-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110449298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).