ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate

C12H10BrNO4 — CID 698673

IUPACethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C12H10BrNO4/c1-2-18-10(15)6-14-11(16)8-4-3-7(13)5-9(8)12(14)17/h3-5H,2,6H2,1H3
InChIKeyQOQGVDUMTYUNOF-UHFFFAOYSA-N
MW312.12 g/mol
LogP1.61
Rot. Bonds3

About ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate

ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 698673) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
PubChem CID698673
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Nameethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C12H10BrNO4/c1-2-18-10(15)6-14-11(16)8-4-3-7(13)5-9(8)12(14)17/h3-5H,2,6H2,1H3
InChIKeyQOQGVDUMTYUNOF-UHFFFAOYSA-N
XLogP1.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 51.61
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

5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
2-[13-(2-ethoxy-2-oxoethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid
CID 101269031
ethyl 2-[5-[4-(4-fluorophenoxy)phenoxy]-1,3-dioxoisoindol-2-yl]acetate
CID 66712997
ethyl 2-[(3E)-5-bromo-3-methoxyimino-2-oxoindol-1-yl]acetate
CID 18650789
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 19205606
ethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate
CID 4730341
2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione
CID 119519112
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide
CID 86978677
5-bromo-2-[2-[4-(2-ethylbutanoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 32640807
3-(5-bromo-1,3-dioxoisoindol-2-yl)-N,N-diethylpropanamide
CID 78803351
methyl (2S)-2-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl-methylamino]butanoate
CID 99788746
[4-[3-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932343

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate (CID 698673) is ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate is CCOC(=O)CN1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is QOQGVDUMTYUNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-2-18-10(15)6-14-11(16)8-4-3-7(13)5-9(8)12(14)17/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate?
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 312.12 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 698673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).