2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile

C13H14N2O — CID 154957532

IUPAC2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile
SMILESCC(C)(C)N1Cc2cc(C#N)ccc2C1=O
InChIInChI=1S/C13H14N2O/c1-13(2,3)15-8-10-6-9(7-14)4-5-11(10)12(15)16/h4-6H,8H2,1-3H3
InChIKeyAZLQXXXNVOJICU-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.31
Rot. Bonds

About 2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile

2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile (PubChem CID 154957532) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile
PubChem CID154957532
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile
SMILESCC(C)(C)N1Cc2cc(C#N)ccc2C1=O
InChIInChI=1S/C13H14N2O/c1-13(2,3)15-8-10-6-9(7-14)4-5-11(10)12(15)16/h4-6H,8H2,1-3H3
InChIKeyAZLQXXXNVOJICU-UHFFFAOYSA-N
XLogP2.31
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile?
The IUPAC name of 2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile (CID 154957532) is 2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile.
What is the SMILES notation for 2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile?
The canonical SMILES for 2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile is CC(C)(C)N1Cc2cc(C#N)ccc2C1=O.
What is the InChIKey of 2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile?
The InChIKey is AZLQXXXNVOJICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-13(2,3)15-8-10-6-9(7-14)4-5-11(10)12(15)16/h4-6H,8H2,1-3H3.
What are the key properties of 2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile?
2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-oxo-3H-isoindole-5-carbonitrile is sourced from PubChem (CID 154957532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).