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

C10H13NO3 — CID 59962360

IUPAC2-methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES[3H]OCC1C=CCC2C(=O)N(C)C(=O)C12
InChIInChI=1S/C10H13NO3/c1-11-9(13)7-4-2-3-6(5-12)8(7)10(11)14/h2-3,6-8,12H,4-5H2,1H3/i12T
InChIKeyRXAXBYORUMYIBK-BFDQMJDGSA-N
MW197.23 g/mol
LogP-0.21
Rot. Bonds2

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

2-methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 59962360) has the molecular formula C10H13NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID59962360
Molecular FormulaC10H13NO3
Molecular Weight197.23 g/mol
Exact Mass197.10
IUPAC Name2-methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILES[3H]OCC1C=CCC2C(=O)N(C)C(=O)C12
InChIInChI=1S/C10H13NO3/c1-11-9(13)7-4-2-3-6(5-12)8(7)10(11)14/h2-3,6-8,12H,4-5H2,1H3/i12T
InChIKeyRXAXBYORUMYIBK-BFDQMJDGSA-N
XLogP-0.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 5-0.21
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'}

Analyze 2-methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-dimethyl-1,3-dioxo-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid
CID 45792356
(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
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
(1R,5R)-6-(hydroxymethyl)-3-methyl-3-azabicyclo[3.2.0]hept-6-ene-2,4-dione
CID 164670478
(3aS,4R,7aS)-4-(2-hydroxyethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 5325739
4-Hydroxy-2-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 21633937
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
CID 58907260
CID 58907260
2-(Hydroxymethyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129973055

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 59962360) is 2-methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is [3H]OCC1C=CCC2C(=O)N(C)C(=O)C12.
What is the InChIKey of 2-methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RXAXBYORUMYIBK-BFDQMJDGSA-N. The full InChI is InChI=1S/C10H13NO3/c1-11-9(13)7-4-2-3-6(5-12)8(7)10(11)14/h2-3,6-8,12H,4-5H2,1H3/i12T.
What are the key properties of 2-methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 197.23 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(tritiooxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 59962360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).