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

C15H15NO3 — CID 4577746

IUPAC2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cccc(N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C15H15NO3/c1-19-11-6-4-5-10(9-11)16-14(17)12-7-2-3-8-13(12)15(16)18/h2-6,9,12-13H,7-8H2,1H3
InChIKeyQZFDDYUIBXSFDC-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.15
Rot. Bonds2

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

2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 4577746) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID4577746
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cccc(N2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C15H15NO3/c1-19-11-6-4-5-10(9-11)16-14(17)12-7-2-3-8-13(12)15(16)18/h2-6,9,12-13H,7-8H2,1H3
InChIKeyQZFDDYUIBXSFDC-UHFFFAOYSA-N
XLogP2.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.15
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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Related Compounds

(3aS,7aR)-5-chloro-2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 890210
[2-(3-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7275484
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
CID 2185501
(3aR,7aR)-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 866454
6-amino-3-(3-methoxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115003951
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306234
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508
(1S,2R,6S,7S)-4-(3-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98119793
(3aS,7aS)-2-(3-phenacyloxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7275827
(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(3-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98053360
2-(3-methoxyphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 2887808
(1R,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(3-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98053357

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 4577746) is 2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1cccc(N2C(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QZFDDYUIBXSFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-19-11-6-4-5-10(9-11)16-14(17)12-7-2-3-8-13(12)15(16)18/h2-6,9,12-13H,7-8H2,1H3.
What are the key properties of 2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 257.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 4577746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).