[2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate

C16H9BrN2O6 — CID 1117045

IUPAC[2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C16H9BrN2O6/c1-8(20)25-14-5-3-10(19(23)24)7-13(14)18-15(21)11-4-2-9(17)6-12(11)16(18)22/h2-7H,1H3
InChIKeyHUYQGQNOVLUCQB-UHFFFAOYSA-N
MW405.16 g/mol
LogP3.08
Rot. Bonds3

About [2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate

[2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate (PubChem CID 1117045) has the molecular formula C16H9BrN2O6 and a molecular weight of 405.16 g/mol. Its IUPAC name is [2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate
PubChem CID1117045
Molecular FormulaC16H9BrN2O6
Molecular Weight405.16 g/mol
Exact Mass403.96
IUPAC Name[2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc([N+](=O)[O-])cc1N1C(=O)c2ccc(Br)cc2C1=O
InChIInChI=1S/C16H9BrN2O6/c1-8(20)25-14-5-3-10(19(23)24)7-13(14)18-15(21)11-4-2-9(17)6-12(11)16(18)22/h2-7H,1H3
InChIKeyHUYQGQNOVLUCQB-UHFFFAOYSA-N
XLogP3.08
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.16
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate?
The IUPAC name of [2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate (CID 1117045) is [2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate.
What is the SMILES notation for [2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate?
The canonical SMILES for [2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate is CC(=O)Oc1ccc([N+](=O)[O-])cc1N1C(=O)c2ccc(Br)cc2C1=O.
What is the InChIKey of [2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate?
The InChIKey is HUYQGQNOVLUCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN2O6/c1-8(20)25-14-5-3-10(19(23)24)7-13(14)18-15(21)11-4-2-9(17)6-12(11)16(18)22/h2-7H,1H3.
What are the key properties of [2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate?
[2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate has a molecular weight of 405.16 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-nitrophenyl] acetate is sourced from PubChem (CID 1117045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).