methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate

C11H7Br2NO4 — CID 4730340

IUPACmethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C(=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C11H7Br2NO4/c1-18-8(15)4-14-9-6(10(16)11(14)17)2-5(12)3-7(9)13/h2-3H,4H2,1H3
InChIKeyLQYYRLIEJZHTFY-UHFFFAOYSA-N
MW376.99 g/mol
LogP1.91
Rot. Bonds2

About methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate

methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate (PubChem CID 4730340) has the molecular formula C11H7Br2NO4 and a molecular weight of 376.99 g/mol. Its IUPAC name is methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate
PubChem CID4730340
Molecular FormulaC11H7Br2NO4
Molecular Weight376.99 g/mol
Exact Mass374.87
IUPAC Namemethyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate
SMILESCOC(=O)CN1C(=O)C(=O)c2cc(Br)cc(Br)c21
InChIInChI=1S/C11H7Br2NO4/c1-18-8(15)4-14-9-6(10(16)11(14)17)2-5(12)3-7(9)13/h2-3H,4H2,1H3
InChIKeyLQYYRLIEJZHTFY-UHFFFAOYSA-N
XLogP1.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.99
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate?
The IUPAC name of methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate (CID 4730340) is methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate.
What is the SMILES notation for methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate?
The canonical SMILES for methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate is COC(=O)CN1C(=O)C(=O)c2cc(Br)cc(Br)c21.
What is the InChIKey of methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate?
The InChIKey is LQYYRLIEJZHTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2NO4/c1-18-8(15)4-14-9-6(10(16)11(14)17)2-5(12)3-7(9)13/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate?
methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate has a molecular weight of 376.99 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,7-dibromo-2,3-dioxoindol-1-yl)acetate is sourced from PubChem (CID 4730340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).