3-tert-butyl-1-methoxy-1H-isoindole

C13H17NO — CID 10375614

IUPAC3-tert-butyl-1-methoxy-1H-isoindole
SMILESCOC1N=C(C(C)(C)C)c2ccccc21
InChIInChI=1S/C13H17NO/c1-13(2,3)11-9-7-5-6-8-10(9)12(14-11)15-4/h5-8,12H,1-4H3
InChIKeyWXRKXOBDLZZFMR-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.18
Rot. Bonds1

About 3-tert-butyl-1-methoxy-1H-isoindole

3-tert-butyl-1-methoxy-1H-isoindole (PubChem CID 10375614) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-tert-butyl-1-methoxy-1H-isoindole.

Molecular Properties

Compound Name3-tert-butyl-1-methoxy-1H-isoindole
PubChem CID10375614
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-tert-butyl-1-methoxy-1H-isoindole
SMILESCOC1N=C(C(C)(C)C)c2ccccc21
InChIInChI=1S/C13H17NO/c1-13(2,3)11-9-7-5-6-8-10(9)12(14-11)15-4/h5-8,12H,1-4H3
InChIKeyWXRKXOBDLZZFMR-UHFFFAOYSA-N
XLogP3.18
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-Methoxy-5H-dibenz(c,E)azepine
CID 375835
4-Phenyl-2-(o-tolyl)-4,5-dihydrooxazole
CID 14853170
3-propan-2-yloxy-1-(trifluoromethyl)-1H-isoindole
CID 14363757
3-ethoxy-1-(trifluoromethyl)-1H-isoindole
CID 14363758
1H-Isoindole, 3-methoxy-1-methyl-
CID 589658
1H-Isoindole, 3-methoxy-4,7-dimethyl-
CID 594896
3-methoxy-3H-isoindol-1-amine
CID 13353217
2-(3-(Tert-butyl)phenyl)-4,5-dihydrooxazole
CID 139437669
3-ethoxy-6-fluoro-1-phenyl-1H-isoindole
CID 150988877
3-ethoxy-1-(4-fluorophenyl)-1H-isoindole
CID 153774602
3-ethoxy-1-(3-fluorophenyl)-1H-isoindole
CID 163891836
3-Ethoxy-1H-isoindole
CID 583742

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methoxy-1H-isoindole?
The IUPAC name of 3-tert-butyl-1-methoxy-1H-isoindole (CID 10375614) is 3-tert-butyl-1-methoxy-1H-isoindole.
What is the SMILES notation for 3-tert-butyl-1-methoxy-1H-isoindole?
The canonical SMILES for 3-tert-butyl-1-methoxy-1H-isoindole is COC1N=C(C(C)(C)C)c2ccccc21.
What is the InChIKey of 3-tert-butyl-1-methoxy-1H-isoindole?
The InChIKey is WXRKXOBDLZZFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-13(2,3)11-9-7-5-6-8-10(9)12(14-11)15-4/h5-8,12H,1-4H3.
What are the key properties of 3-tert-butyl-1-methoxy-1H-isoindole?
3-tert-butyl-1-methoxy-1H-isoindole has a molecular weight of 203.28 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methoxy-1H-isoindole is sourced from PubChem (CID 10375614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).