2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C12H17NO3 — CID 101012151

IUPAC2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C(=O)C2C(C)C=CC(CO)C2C1=O
InChIInChI=1S/C12H17NO3/c1-3-13-11(15)9-7(2)4-5-8(6-14)10(9)12(13)16/h4-5,7-10,14H,3,6H2,1-2H3
InChIKeyOEWFSFJGZMGPIY-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.42
Rot. Bonds2

About 2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 101012151) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID101012151
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCN1C(=O)C2C(C)C=CC(CO)C2C1=O
InChIInChI=1S/C12H17NO3/c1-3-13-11(15)9-7(2)4-5-8(6-14)10(9)12(13)16/h4-5,7-10,14H,3,6H2,1-2H3
InChIKeyOEWFSFJGZMGPIY-UHFFFAOYSA-N
XLogP0.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,4S,7aR)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 10899845
(3S,3aR,7S,7aS)-3-ethoxy-7-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
CID 21725610
[(3aR,4S,7R,7aS)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
CID 101722397
2-Ethyl-1,3-dioxo-2,3,3a,4,7,7a-hexahydro-1H-isoindole-4-carboxylic acid
CID 131856954
(3aS,5S,7aR)-2-ethyl-5-hydroxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 134858456
[(3aS,4R,7S,7aR)-7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl]methyl acetate
CID 134980033
(3aS,4R,7aS)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 5325739
3-hydroxy-2-methyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
CID 12394612
2-(6-Hydroxyhexyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 20386310
2-Methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 59962360
3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
CID 89230086
(7-Methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate
CID 130276978

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 101012151) is 2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCN1C(=O)C2C(C)C=CC(CO)C2C1=O.
What is the InChIKey of 2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is OEWFSFJGZMGPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-3-13-11(15)9-7(2)4-5-8(6-14)10(9)12(13)16/h4-5,7-10,14H,3,6H2,1-2H3.
What are the key properties of 2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 223.27 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 101012151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).