methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate

C11H8BrNO4 — CID 61355610

IUPACmethyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C(=O)c2cccc(Br)c21
InChIInChI=1S/C11H8BrNO4/c1-17-8(14)5-13-9-6(10(15)11(13)16)3-2-4-7(9)12/h2-4H,5H2,1H3
InChIKeyJGRAMESNEYDASO-UHFFFAOYSA-N
MW298.09 g/mol
LogP1.15
Rot. Bonds2

About methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate

methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate (PubChem CID 61355610) has the molecular formula C11H8BrNO4 and a molecular weight of 298.09 g/mol. Its IUPAC name is methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate
PubChem CID61355610
Molecular FormulaC11H8BrNO4
Molecular Weight298.09 g/mol
Exact Mass296.96
IUPAC Namemethyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C(=O)c2cccc(Br)c21
InChIInChI=1S/C11H8BrNO4/c1-17-8(14)5-13-9-6(10(15)11(13)16)3-2-4-7(9)12/h2-4H,5H2,1H3
InChIKeyJGRAMESNEYDASO-UHFFFAOYSA-N
XLogP1.15
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate
CID 4730340
ethyl 4-(7-bromo-2,3-dioxoindol-1-yl)-3-oxobutanoate
CID 63896840
7-bromo-1-(2-methoxyethyl)indole-2,3-dione
CID 60726633
7-bromo-1-(2-methylidenebutyl)indole-2,3-dione
CID 66046443
2-(7-bromo-2,3-dioxoindol-1-yl)-N-ethyl-N-methylacetamide
CID 61356667
2-(7-bromo-2,3-dioxoindol-1-yl)-N-(cyclopropylmethyl)acetamide
CID 61356503
7-bromo-1-(2-hydroxyethyl)indole-2,3-dione
CID 61357109
7-bromo-1-[2-(methylamino)ethyl]indole-2,3-dione
CID 61387766
7-bromo-1-pentylindole-2,3-dione
CID 61356330
7-bromo-1-(2-oxo-2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 60711537
7-bromo-1-[2-(1-methylpyrrol-3-yl)-2-oxoethyl]indole-2,3-dione
CID 62024759
7-bromo-1-(5-hydroxypentyl)indole-2,3-dione
CID 62226920

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate?
The IUPAC name of methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate (CID 61355610) is methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate is COC(=O)CN1C(=O)C(=O)c2cccc(Br)c21.
What is the InChIKey of methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate?
The InChIKey is JGRAMESNEYDASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNO4/c1-17-8(14)5-13-9-6(10(15)11(13)16)3-2-4-7(9)12/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate?
methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate has a molecular weight of 298.09 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-bromo-2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 61355610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).