6-tert-butyl-2-methyl-3H-isoindol-1-one

C13H17NO — CID 58124079

IUPAC6-tert-butyl-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2ccc(C(C)(C)C)cc2C1=O
InChIInChI=1S/C13H17NO/c1-13(2,3)10-6-5-9-8-14(4)12(15)11(9)7-10/h5-7H,8H2,1-4H3
InChIKeyHSVACEOEMXFNKQ-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.57
Rot. Bonds

About 6-tert-butyl-2-methyl-3H-isoindol-1-one

6-tert-butyl-2-methyl-3H-isoindol-1-one (PubChem CID 58124079) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 6-tert-butyl-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-tert-butyl-2-methyl-3H-isoindol-1-one
PubChem CID58124079
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name6-tert-butyl-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2ccc(C(C)(C)C)cc2C1=O
InChIInChI=1S/C13H17NO/c1-13(2,3)10-6-5-9-8-14(4)12(15)11(9)7-10/h5-7H,8H2,1-4H3
InChIKeyHSVACEOEMXFNKQ-UHFFFAOYSA-N
XLogP2.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-methyl-3H-isoindol-1-one?
The IUPAC name of 6-tert-butyl-2-methyl-3H-isoindol-1-one (CID 58124079) is 6-tert-butyl-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 6-tert-butyl-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 6-tert-butyl-2-methyl-3H-isoindol-1-one is CN1Cc2ccc(C(C)(C)C)cc2C1=O.
What is the InChIKey of 6-tert-butyl-2-methyl-3H-isoindol-1-one?
The InChIKey is HSVACEOEMXFNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-13(2,3)10-6-5-9-8-14(4)12(15)11(9)7-10/h5-7H,8H2,1-4H3.
What are the key properties of 6-tert-butyl-2-methyl-3H-isoindol-1-one?
6-tert-butyl-2-methyl-3H-isoindol-1-one has a molecular weight of 203.28 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 58124079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).