(1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate

C16H10N2O6 — CID 58781692

IUPAC(1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10N2O6/c19-14(9-10-5-7-11(8-6-10)18(22)23)24-17-15(20)12-3-1-2-4-13(12)16(17)21/h1-8H,9H2
InChIKeyLTMIJGSPUARIQX-UHFFFAOYSA-N
MW326.26 g/mol
LogP1.89
Rot. Bonds4

About (1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate

(1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate (PubChem CID 58781692) has the molecular formula C16H10N2O6 and a molecular weight of 326.26 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate
PubChem CID58781692
Molecular FormulaC16H10N2O6
Molecular Weight326.26 g/mol
Exact Mass326.05
IUPAC Name(1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate
SMILESO=C(Cc1ccc([N+](=O)[O-])cc1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H10N2O6/c19-14(9-10-5-7-11(8-6-10)18(22)23)24-17-15(20)12-3-1-2-4-13(12)16(17)21/h1-8H,9H2
InChIKeyLTMIJGSPUARIQX-UHFFFAOYSA-N
XLogP1.89
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 51.89
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': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate?
The IUPAC name of (1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate (CID 58781692) is (1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate is O=C(Cc1ccc([N+](=O)[O-])cc1)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate?
The InChIKey is LTMIJGSPUARIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O6/c19-14(9-10-5-7-11(8-6-10)18(22)23)24-17-15(20)12-3-1-2-4-13(12)16(17)21/h1-8H,9H2.
What are the key properties of (1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate?
(1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate has a molecular weight of 326.26 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl) 2-(4-nitrophenyl)acetate is sourced from PubChem (CID 58781692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).