4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C9H11NO3 — CID 67635566

IUPAC4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCOC1CC=CC2C(=O)NC(=O)C12
InChIInChI=1S/C9H11NO3/c1-13-6-4-2-3-5-7(6)9(12)10-8(5)11/h2-3,5-7H,4H2,1H3,(H,10,11,12)
InChIKeyGHSMFEYYJSDMSM-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.15
Rot. Bonds1

About 4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione

4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 67635566) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID67635566
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCOC1CC=CC2C(=O)NC(=O)C12
InChIInChI=1S/C9H11NO3/c1-13-6-4-2-3-5-7(6)9(12)10-8(5)11/h2-3,5-7H,4H2,1H3,(H,10,11,12)
InChIKeyGHSMFEYYJSDMSM-UHFFFAOYSA-N
XLogP-0.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.15
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 67635566) is 4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione is COC1CC=CC2C(=O)NC(=O)C12.
What is the InChIKey of 4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is GHSMFEYYJSDMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-13-6-4-2-3-5-7(6)9(12)10-8(5)11/h2-3,5-7H,4H2,1H3,(H,10,11,12).
What are the key properties of 4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 181.19 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 67635566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).