2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione

C17H11NO4 — CID 139207000

IUPAC2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione
SMILESO=C1OCc2ccc(CN3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C17H11NO4/c19-15-12-3-1-2-4-13(12)16(20)18(15)8-10-5-6-11-9-22-17(21)14(11)7-10/h1-7H,8-9H2
InChIKeyXMRJZGCOBYUJCR-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.15
Rot. Bonds2

About 2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione

2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione (PubChem CID 139207000) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione
PubChem CID139207000
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione
SMILESO=C1OCc2ccc(CN3C(=O)c4ccccc4C3=O)cc21
InChIInChI=1S/C17H11NO4/c19-15-12-3-1-2-4-13(12)16(20)18(15)8-10-5-6-11-9-22-17(21)14(11)7-10/h1-7H,8-9H2
InChIKeyXMRJZGCOBYUJCR-UHFFFAOYSA-N
XLogP2.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 748193
4-carboxy-N-(5-carboxypentyl)phthalimide
CID 1726561
1,3-dioxo-2-(2-phenylethyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 734300
2-Ethyl-1,3-dioxoisoindoline-5-carboxylic acid
CID 707457
[2-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 16510799
Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
2-(3-Methoxypropyl)-3-oxoisoindoline-4-carboxylic acid
CID 2064477
1-Hydroxy-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 5308695
4-{[2-(2-hydroxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]carbonyl}benzoic acid
CID 831001
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl benzoate
CID 1322784
2-(2-Methoxyethyl)-1,3-dioxo-5-isoindolinecarboxylic acid
CID 2208969

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione (CID 139207000) is 2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione is O=C1OCc2ccc(CN3C(=O)c4ccccc4C3=O)cc21.
What is the InChIKey of 2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione?
The InChIKey is XMRJZGCOBYUJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c19-15-12-3-1-2-4-13(12)16(20)18(15)8-10-5-6-11-9-22-17(21)14(11)7-10/h1-7H,8-9H2.
What are the key properties of 2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione?
2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione has a molecular weight of 293.28 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-1H-2-benzofuran-5-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 139207000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).