(1,3-dioxoisoindol-2-yl) 4-formylbenzoate

C16H9NO5 — CID 155905846

IUPAC(1,3-dioxoisoindol-2-yl) 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H9NO5/c18-9-10-5-7-11(8-6-10)16(21)22-17-14(19)12-3-1-2-4-13(12)15(17)20/h1-9H
InChIKeyYWMMENMUWVTTTE-UHFFFAOYSA-N
MW295.25 g/mol
LogP1.87
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl) 4-formylbenzoate

(1,3-dioxoisoindol-2-yl) 4-formylbenzoate (PubChem CID 155905846) has the molecular formula C16H9NO5 and a molecular weight of 295.25 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 4-formylbenzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 4-formylbenzoate
PubChem CID155905846
Molecular FormulaC16H9NO5
Molecular Weight295.25 g/mol
Exact Mass295.05
IUPAC Name(1,3-dioxoisoindol-2-yl) 4-formylbenzoate
SMILESO=Cc1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C16H9NO5/c18-9-10-5-7-11(8-6-10)16(21)22-17-14(19)12-3-1-2-4-13(12)15(17)20/h1-9H
InChIKeyYWMMENMUWVTTTE-UHFFFAOYSA-N
XLogP1.87
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl) 3,5-difluorobenzoate
CID 154719363
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
(1,3-dioxoisoindol-2-yl) 6-methoxynaphthalene-2-carboxylate
CID 122221274
(1,3-dioxoisoindol-2-yl) 2-bromobenzoate
CID 132508616
(1,3-dioxoisoindol-2-yl) 3-(trifluoromethyl)benzoate
CID 91726288
chloro 4-formylbenzoate
CID 54418752
O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate
CID 175000687
benzaldehyde;benzoyl benzoate
CID 160747482
ethane;methyl 4-formylbenzoate
CID 91069506
2-(1-phenylethenoxy)isoindole-1,3-dione
CID 13332656
2-[2-(4-formylbenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130308397

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 4-formylbenzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 4-formylbenzoate (CID 155905846) is (1,3-dioxoisoindol-2-yl) 4-formylbenzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 4-formylbenzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 4-formylbenzoate is O=Cc1ccc(C(=O)ON2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 4-formylbenzoate?
The InChIKey is YWMMENMUWVTTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO5/c18-9-10-5-7-11(8-6-10)16(21)22-17-14(19)12-3-1-2-4-13(12)15(17)20/h1-9H.
What are the key properties of (1,3-dioxoisoindol-2-yl) 4-formylbenzoate?
(1,3-dioxoisoindol-2-yl) 4-formylbenzoate has a molecular weight of 295.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 4-formylbenzoate is sourced from PubChem (CID 155905846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).