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

C10H6BrNO4 — CID 177183657

IUPAC(5-bromo-1,3-dioxoisoindol-2-yl) acetate
SMILESCC(=O)ON1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C10H6BrNO4/c1-5(13)16-12-9(14)7-3-2-6(11)4-8(7)10(12)15/h2-4H,1H3
InChIKeyXXXJVORYWCINFP-UHFFFAOYSA-N
MW284.06 g/mol
LogP1.52
Rot. Bonds1

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

(5-bromo-1,3-dioxoisoindol-2-yl) acetate (PubChem CID 177183657) has the molecular formula C10H6BrNO4 and a molecular weight of 284.06 g/mol. Its IUPAC name is (5-bromo-1,3-dioxoisoindol-2-yl) acetate.

Molecular Properties

Compound Name(5-bromo-1,3-dioxoisoindol-2-yl) acetate
PubChem CID177183657
Molecular FormulaC10H6BrNO4
Molecular Weight284.06 g/mol
Exact Mass282.95
IUPAC Name(5-bromo-1,3-dioxoisoindol-2-yl) acetate
SMILESCC(=O)ON1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C10H6BrNO4/c1-5(13)16-12-9(14)7-3-2-6(11)4-8(7)10(12)15/h2-4H,1H3
InChIKeyXXXJVORYWCINFP-UHFFFAOYSA-N
XLogP1.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.06
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1,3-dioxoisoindol-2-yl) acetate?
The IUPAC name of (5-bromo-1,3-dioxoisoindol-2-yl) acetate (CID 177183657) is (5-bromo-1,3-dioxoisoindol-2-yl) acetate.
What is the SMILES notation for (5-bromo-1,3-dioxoisoindol-2-yl) acetate?
The canonical SMILES for (5-bromo-1,3-dioxoisoindol-2-yl) acetate is CC(=O)ON1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of (5-bromo-1,3-dioxoisoindol-2-yl) acetate?
The InChIKey is XXXJVORYWCINFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrNO4/c1-5(13)16-12-9(14)7-3-2-6(11)4-8(7)10(12)15/h2-4H,1H3.
What are the key properties of (5-bromo-1,3-dioxoisoindol-2-yl) acetate?
(5-bromo-1,3-dioxoisoindol-2-yl) acetate has a molecular weight of 284.06 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1,3-dioxoisoindol-2-yl) acetate is sourced from PubChem (CID 177183657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).