2-tert-butylisoindole

C12H15N — CID 12590665

IUPAC2-tert-butylisoindole
SMILESCC(C)(C)n1cc2ccccc2c1
InChIInChI=1S/C12H15N/c1-12(2,3)13-8-10-6-4-5-7-11(10)9-13/h4-9H,1-3H3
InChIKeyYXKIMJDWWUFHHY-UHFFFAOYSA-N
MW173.26 g/mol
LogP3.40
Rot. Bonds

About 2-tert-butylisoindole

2-tert-butylisoindole (PubChem CID 12590665) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-tert-butylisoindole.

Molecular Properties

Compound Name2-tert-butylisoindole
PubChem CID12590665
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2-tert-butylisoindole
SMILESCC(C)(C)n1cc2ccccc2c1
InChIInChI=1S/C12H15N/c1-12(2,3)13-8-10-6-4-5-7-11(10)9-13/h4-9H,1-3H3
InChIKeyYXKIMJDWWUFHHY-UHFFFAOYSA-N
XLogP3.40
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,2-dimethylpropane;naphthalene
CID 91188461
1,3,4-tritert-butylpyrrole
CID 24977707
benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene
CID 163997399
benzene;hexakis(2,2-dimethylpropane);ethane;naphthalene
CID 159135234
naphthalene;tellane
CID 174343197
2-tert-butylindazole
CID 55250777
1-tert-butyl-3-ethyl-4-phenylpyrrole
CID 15420918
1-tert-butyl-3-methoxypyrrole
CID 15728370
ethane;naphthalene
CID 144512894
naphthalene
CID 10240860
naphthalene
CID 21288458
2,3-ditert-butylnaphthalene
CID 14173307

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylisoindole?
The IUPAC name of 2-tert-butylisoindole (CID 12590665) is 2-tert-butylisoindole.
What is the SMILES notation for 2-tert-butylisoindole?
The canonical SMILES for 2-tert-butylisoindole is CC(C)(C)n1cc2ccccc2c1.
What is the InChIKey of 2-tert-butylisoindole?
The InChIKey is YXKIMJDWWUFHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-12(2,3)13-8-10-6-4-5-7-11(10)9-13/h4-9H,1-3H3.
What are the key properties of 2-tert-butylisoindole?
2-tert-butylisoindole has a molecular weight of 173.26 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylisoindole is sourced from PubChem (CID 12590665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).