6-tert-butyl-3H-isoindole-1-carboxamide

C13H16N2O — CID 147350247

IUPAC6-tert-butyl-3H-isoindole-1-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)C(C(N)=O)=NC2
InChIInChI=1S/C13H16N2O/c1-13(2,3)9-5-4-8-7-15-11(12(14)16)10(8)6-9/h4-6H,7H2,1-3H3,(H2,14,16)
InChIKeyDFFYGAMLHSPIEJ-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.77
Rot. Bonds1

About 6-tert-butyl-3H-isoindole-1-carboxamide

6-tert-butyl-3H-isoindole-1-carboxamide (PubChem CID 147350247) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 6-tert-butyl-3H-isoindole-1-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-3H-isoindole-1-carboxamide
PubChem CID147350247
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name6-tert-butyl-3H-isoindole-1-carboxamide
SMILESCC(C)(C)c1ccc2c(c1)C(C(N)=O)=NC2
InChIInChI=1S/C13H16N2O/c1-13(2,3)9-5-4-8-7-15-11(12(14)16)10(8)6-9/h4-6H,7H2,1-3H3,(H2,14,16)
InChIKeyDFFYGAMLHSPIEJ-UHFFFAOYSA-N
XLogP1.77
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3H-isoindole-1-carboxamide?
The IUPAC name of 6-tert-butyl-3H-isoindole-1-carboxamide (CID 147350247) is 6-tert-butyl-3H-isoindole-1-carboxamide.
What is the SMILES notation for 6-tert-butyl-3H-isoindole-1-carboxamide?
The canonical SMILES for 6-tert-butyl-3H-isoindole-1-carboxamide is CC(C)(C)c1ccc2c(c1)C(C(N)=O)=NC2.
What is the InChIKey of 6-tert-butyl-3H-isoindole-1-carboxamide?
The InChIKey is DFFYGAMLHSPIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-13(2,3)9-5-4-8-7-15-11(12(14)16)10(8)6-9/h4-6H,7H2,1-3H3,(H2,14,16).
What are the key properties of 6-tert-butyl-3H-isoindole-1-carboxamide?
6-tert-butyl-3H-isoindole-1-carboxamide has a molecular weight of 216.28 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3H-isoindole-1-carboxamide is sourced from PubChem (CID 147350247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).