(1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate

C17H12N2O5 — CID 132571998

IUPAC(1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate
SMILESCN(C(=O)C(=O)ON1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C17H12N2O5/c1-18(11-7-3-2-4-8-11)16(22)17(23)24-19-14(20)12-9-5-6-10-13(12)15(19)21/h2-10H,1H3
InChIKeyWZPDWTRYQPKXLG-UHFFFAOYSA-N
MW324.29 g/mol
LogP1.40
Rot. Bonds2

About (1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate

(1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate (PubChem CID 132571998) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate
PubChem CID132571998
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name(1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate
SMILESCN(C(=O)C(=O)ON1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C17H12N2O5/c1-18(11-7-3-2-4-8-11)16(22)17(23)24-19-14(20)12-9-5-6-10-13(12)15(19)21/h2-10H,1H3
InChIKeyWZPDWTRYQPKXLG-UHFFFAOYSA-N
XLogP1.40
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(1,3-dioxoisoindol-2-yl) oxalate
CID 13423760
bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
methyl 2-(N-methyl-4-phenylanilino)-2-oxoacetate
CID 115142268
2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate
CID 102587184
(1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
CID 164510784
[2-(N-methylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51424214
O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate
CID 175000687
2-(1-phenylethenoxy)isoindole-1,3-dione
CID 13332656
(1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate
CID 176730322
(1,3-dioxoisoindol-2-yl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123863839
(E)-N,2-dimethyl-N-phenylbut-2-enamide
CID 10867125
(1,3-dioxoisoindol-2-yl)-methylcarbamic acid
CID 70639006

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate (CID 132571998) is (1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate is CN(C(=O)C(=O)ON1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate?
The InChIKey is WZPDWTRYQPKXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-18(11-7-3-2-4-8-11)16(22)17(23)24-19-14(20)12-9-5-6-10-13(12)15(19)21/h2-10H,1H3.
What are the key properties of (1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate?
(1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate has a molecular weight of 324.29 g/mol, XLogP of 1.40, 2 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) 2-(N-methylanilino)-2-oxoacetate is sourced from PubChem (CID 132571998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).