2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile

C17H22N2O — CID 110448822

IUPAC2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)C(C#N)N(C(C)(C)C)C2=O
InChIInChI=1S/C17H22N2O/c1-16(2,3)11-7-8-12-13(9-11)14(10-18)19(15(12)20)17(4,5)6/h7-9,14H,1-6H3
InChIKeyDTIICTIVIFNLQP-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.80
Rot. Bonds

About 2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile

2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448822) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448822
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)C(C#N)N(C(C)(C)C)C2=O
InChIInChI=1S/C17H22N2O/c1-16(2,3)11-7-8-12-13(9-11)14(10-18)19(15(12)20)17(4,5)6/h7-9,14H,1-6H3
InChIKeyDTIICTIVIFNLQP-UHFFFAOYSA-N
XLogP3.80
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile (CID 110448822) is 2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile is CC(C)(C)c1ccc2c(c1)C(C#N)N(C(C)(C)C)C2=O.
What is the InChIKey of 2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is DTIICTIVIFNLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-16(2,3)11-7-8-12-13(9-11)14(10-18)19(15(12)20)17(4,5)6/h7-9,14H,1-6H3.
What are the key properties of 2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile?
2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 270.38 g/mol, XLogP of 3.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).