7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole

C12H19N — CID 67124117

IUPAC7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
SMILESCC(C)(C)C1CCCC2=C1CN=C2
InChIInChI=1S/C12H19N/c1-12(2,3)11-6-4-5-9-7-13-8-10(9)11/h7,11H,4-6,8H2,1-3H3
InChIKeyQAFRYMQVSXMUDQ-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.21
Rot. Bonds

About 7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole

7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole (PubChem CID 67124117) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole.

Molecular Properties

Compound Name7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
PubChem CID67124117
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole
SMILESCC(C)(C)C1CCCC2=C1CN=C2
InChIInChI=1S/C12H19N/c1-12(2,3)11-6-4-5-9-7-13-8-10(9)11/h7,11H,4-6,8H2,1-3H3
InChIKeyQAFRYMQVSXMUDQ-UHFFFAOYSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole?
The IUPAC name of 7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole (CID 67124117) is 7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole.
What is the SMILES notation for 7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole?
The canonical SMILES for 7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole is CC(C)(C)C1CCCC2=C1CN=C2.
What is the InChIKey of 7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole?
The InChIKey is QAFRYMQVSXMUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-12(2,3)11-6-4-5-9-7-13-8-10(9)11/h7,11H,4-6,8H2,1-3H3.
What are the key properties of 7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole?
7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole has a molecular weight of 177.29 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4,5,6,7-tetrahydro-1H-isoindole is sourced from PubChem (CID 67124117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).