ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate

C13H14BrNO3 — CID 67307314

IUPACethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate
SMILESCCOC(=O)CCN1Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C13H14BrNO3/c1-2-18-12(16)5-6-15-8-9-7-10(14)3-4-11(9)13(15)17/h3-4,7H,2,5-6,8H2,1H3
InChIKeySJLIFJKKZVWUEP-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.36
Rot. Bonds4

About ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate

ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate (PubChem CID 67307314) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate
PubChem CID67307314
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Nameethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate
SMILESCCOC(=O)CCN1Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C13H14BrNO3/c1-2-18-12(16)5-6-15-8-9-7-10(14)3-4-11(9)13(15)17/h3-4,7H,2,5-6,8H2,1H3
InChIKeySJLIFJKKZVWUEP-UHFFFAOYSA-N
XLogP2.36
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 59276302
5-bromo-2-(cyclopropylmethyl)-3H-isoindol-1-one
CID 23158277
ethyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 698673
ethyl 3-(7-iodo-5-oxo-2-sulfanylidene-1,3-dihydro-1,4-benzodiazepin-4-yl)propanoate
CID 15814341
[3-(6-bromo-3-oxo-1H-isoindol-2-yl)-1-(5-oxopyrrolidin-2-yl)propyl] carbamate
CID 174187186
ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate
CID 87323966
ethyl 2-(7-bromo-9,10-dihydrophenanthren-2-yl)acetate
CID 71265392
6-bromo-2-(2-methoxyethyl)-3H-isoindol-1-one
CID 102538194
ethyl 3-(2,5-dioxo-1-prop-2-enyl-3H-1,4-benzodiazepin-4-yl)propanoate
CID 70067095
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide
CID 163371643
butyl 4-(6-bromo-3-oxo-1H-isoindol-2-yl)piperidine-1-carboxylate
CID 175809562
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate?
The IUPAC name of ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate (CID 67307314) is ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate?
The canonical SMILES for ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate is CCOC(=O)CCN1Cc2cc(Br)ccc2C1=O.
What is the InChIKey of ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate?
The InChIKey is SJLIFJKKZVWUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-2-18-12(16)5-6-15-8-9-7-10(14)3-4-11(9)13(15)17/h3-4,7H,2,5-6,8H2,1H3.
What are the key properties of ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate?
ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate has a molecular weight of 312.16 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6-bromo-3-oxo-1H-isoindol-2-yl)propanoate is sourced from PubChem (CID 67307314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).