2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile

C15H19N3O — CID 110448484

IUPAC2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)c1cccc2c1C(=O)N(C(C)(C)C)C2C#N
InChIInChI=1S/C15H19N3O/c1-15(2,3)18-12(9-16)10-7-6-8-11(17(4)5)13(10)14(18)19/h6-8,12H,1-5H3
InChIKeyRJCWCNDLZKAWNZ-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.57
Rot. Bonds1

About 2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile

2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448484) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448484
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCN(C)c1cccc2c1C(=O)N(C(C)(C)C)C2C#N
InChIInChI=1S/C15H19N3O/c1-15(2,3)18-12(9-16)10-7-6-8-11(17(4)5)13(10)14(18)19/h6-8,12H,1-5H3
InChIKeyRJCWCNDLZKAWNZ-UHFFFAOYSA-N
XLogP2.57
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile (CID 110448484) is 2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile is CN(C)c1cccc2c1C(=O)N(C(C)(C)C)C2C#N.
What is the InChIKey of 2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is RJCWCNDLZKAWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-15(2,3)18-12(9-16)10-7-6-8-11(17(4)5)13(10)14(18)19/h6-8,12H,1-5H3.
What are the key properties of 2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile?
2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 257.34 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(dimethylamino)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).