3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one

C11H13NO2 — CID 123342063

IUPAC3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one
SMILESCCC1(O)NC(=O)c2ccc(C)cc21
InChIInChI=1S/C11H13NO2/c1-3-11(14)9-6-7(2)4-5-8(9)10(13)12-11/h4-6,14H,3H2,1-2H3,(H,12,13)
InChIKeyPKBNWYDDOBCCPS-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.29
Rot. Bonds1

About 3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one

3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one (PubChem CID 123342063) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one.

Molecular Properties

Compound Name3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one
PubChem CID123342063
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one
SMILESCCC1(O)NC(=O)c2ccc(C)cc21
InChIInChI=1S/C11H13NO2/c1-3-11(14)9-6-7(2)4-5-8(9)10(13)12-11/h4-6,14H,3H2,1-2H3,(H,12,13)
InChIKeyPKBNWYDDOBCCPS-UHFFFAOYSA-N
XLogP1.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-3,5-dimethyl-2H-isoindol-1-one
CID 155187215
3-ethyl-5,6-difluoro-3-hydroxy-2H-isoindol-1-one
CID 149117860
5-methylisoindole-1,3-dione;propane
CID 156794481
methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate
CID 176522457
(3R,3'E)-3'-benzylidene-5-methylspiro[2H-isoindole-3,2'-oxolane]-1-one
CID 166445877
3-hydroxy-3-prop-2-enyl-2H-isoindol-1-one
CID 14902933
(3R)-3-hydroxy-3-propan-2-yl-2H-isoindol-1-one
CID 124705216
5-hydroxy-3,3-dimethyl-2H-isoindol-1-one
CID 10773650
(1S,2E)-1-ethyl-2-[(3S)-3-ethyl-3-hydroxy-6-methyl-1H-inden-2-ylidene]-6-methyl-3H-inden-1-ol
CID 102275839
3-ethyl-4-hydroxy-6-methylnaphthalene-1,2-dione
CID 19938835
ethane;4,4,6-trimethyl-2,3-dihydronaphthalen-1-one
CID 142087326
2,7,9,9-tetramethylfluorene
CID 22951928

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one?
The IUPAC name of 3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one (CID 123342063) is 3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one.
What is the SMILES notation for 3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one?
The canonical SMILES for 3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one is CCC1(O)NC(=O)c2ccc(C)cc21.
What is the InChIKey of 3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one?
The InChIKey is PKBNWYDDOBCCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-11(14)9-6-7(2)4-5-8(9)10(13)12-11/h4-6,14H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one?
3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one has a molecular weight of 191.23 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-hydroxy-5-methyl-2H-isoindol-1-one is sourced from PubChem (CID 123342063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).