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

C16H17NO3 — CID 2933598

IUPAC2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccccc1N1C(=O)C2CC=CC(C)C2C1=O
InChIInChI=1S/C16H17NO3/c1-10-6-5-7-11-14(10)16(19)17(15(11)18)12-8-3-4-9-13(12)20-2/h3-6,8-11,14H,7H2,1-2H3
InChIKeyLMRQDKWWCIAUNB-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.40
Rot. Bonds2

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

2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2933598) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2933598
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccccc1N1C(=O)C2CC=CC(C)C2C1=O
InChIInChI=1S/C16H17NO3/c1-10-6-5-7-11-14(10)16(19)17(15(11)18)12-8-3-4-9-13(12)20-2/h3-6,8-11,14H,7H2,1-2H3
InChIKeyLMRQDKWWCIAUNB-UHFFFAOYSA-N
XLogP2.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
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 2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2933598) is 2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccccc1N1C(=O)C2CC=CC(C)C2C1=O.
What is the InChIKey of 2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LMRQDKWWCIAUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-10-6-5-7-11-14(10)16(19)17(15(11)18)12-8-3-4-9-13(12)20-2/h3-6,8-11,14H,7H2,1-2H3.
What are the key properties of 2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 271.32 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2933598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).