ethane;2,3,3,6-tetramethylisoindol-1-one

C14H21NO — CID 176997252

IUPACethane;2,3,3,6-tetramethylisoindol-1-one
SMILESCC.Cc1ccc2c(c1)C(=O)N(C)C2(C)C
InChIInChI=1S/C12H15NO.C2H6/c1-8-5-6-10-9(7-8)11(14)13(4)12(10,2)3;1-2/h5-7H,1-4H3;1-2H3
InChIKeyOIYUIYWDUGGCDT-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.34
Rot. Bonds

About ethane;2,3,3,6-tetramethylisoindol-1-one

ethane;2,3,3,6-tetramethylisoindol-1-one (PubChem CID 176997252) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is ethane;2,3,3,6-tetramethylisoindol-1-one.

Molecular Properties

Compound Nameethane;2,3,3,6-tetramethylisoindol-1-one
PubChem CID176997252
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Nameethane;2,3,3,6-tetramethylisoindol-1-one
SMILESCC.Cc1ccc2c(c1)C(=O)N(C)C2(C)C
InChIInChI=1S/C12H15NO.C2H6/c1-8-5-6-10-9(7-8)11(14)13(4)12(10,2)3;1-2/h5-7H,1-4H3;1-2H3
InChIKeyOIYUIYWDUGGCDT-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,3,5-tetramethylisoindol-1-one
CID 58289825
2,3,3-trimethyl-6-nitroisoindol-1-one
CID 58289918
5-chloro-2,3,3-trimethylisoindol-1-one
CID 102337025
6,7,7-trimethylpyrrolo[3,4-b]pyridin-5-one
CID 21300282
3,3,6-trimethyl-2H-inden-1-one
CID 594538
4,4,5-trimethylthieno[3,4-c]pyrrol-6-one
CID 21300250
1,1,6-trimethyl-2,3-dihydroisoquinolin-4-one
CID 123720628
4-chloro-2,6,6,7-tetramethylpyrrolo[3,4-g]quinazolin-8-one
CID 156547674
4,4,7-trimethylisothiochromene-1,3-dione
CID 21428690
4,4-difluoro-7-methylisoquinoline-1,3-dione
CID 104696993
3,3,4,7-tetramethyl-1H-quinoxalin-2-one
CID 79291288
2-(1,5-dimethyl-3-oxo-2H-inden-1-yl)acetic acid
CID 82158605

Frequently Asked Questions

What is the IUPAC name of ethane;2,3,3,6-tetramethylisoindol-1-one?
The IUPAC name of ethane;2,3,3,6-tetramethylisoindol-1-one (CID 176997252) is ethane;2,3,3,6-tetramethylisoindol-1-one.
What is the SMILES notation for ethane;2,3,3,6-tetramethylisoindol-1-one?
The canonical SMILES for ethane;2,3,3,6-tetramethylisoindol-1-one is CC.Cc1ccc2c(c1)C(=O)N(C)C2(C)C.
What is the InChIKey of ethane;2,3,3,6-tetramethylisoindol-1-one?
The InChIKey is OIYUIYWDUGGCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO.C2H6/c1-8-5-6-10-9(7-8)11(14)13(4)12(10,2)3;1-2/h5-7H,1-4H3;1-2H3.
What are the key properties of ethane;2,3,3,6-tetramethylisoindol-1-one?
ethane;2,3,3,6-tetramethylisoindol-1-one has a molecular weight of 219.33 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,3,3,6-tetramethylisoindol-1-one is sourced from PubChem (CID 176997252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).