[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate

C16H10N2O6 — CID 765591

IUPAC[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C16H10N2O6/c1-9(19)24-13-8-3-2-6-11(13)17-15(20)10-5-4-7-12(18(22)23)14(10)16(17)21/h2-8H,1H3
InChIKeyXENPBKONCCVRIF-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.32
Rot. Bonds3

About [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate

[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate (PubChem CID 765591) has the molecular formula C16H10N2O6 and a molecular weight of 326.26 g/mol. Its IUPAC name is [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
PubChem CID765591
Molecular FormulaC16H10N2O6
Molecular Weight326.26 g/mol
Exact Mass326.05
IUPAC Name[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C16H10N2O6/c1-9(19)24-13-8-3-2-6-11(13)17-15(20)10-5-4-7-12(18(22)23)14(10)16(17)21/h2-8H,1H3
InChIKeyXENPBKONCCVRIF-UHFFFAOYSA-N
XLogP2.32
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.32
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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Related Compounds

[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] furan-2-carboxylate
CID 3970066
4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione
CID 67646458
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] 2-methylprop-2-enoate
CID 1100283
[(1S)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126189268
2-(2-hydroxy-4-methylphenyl)-4-nitroisoindole-1,3-dione
CID 765164
2-(2,5-dimethylphenyl)-4-nitroisoindole-1,3-dione
CID 757754
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126183842
2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
CID 5110936
[4-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] prop-2-enoate
CID 5142305
(2-chloro-3-nitrophenyl) acetate
CID 70379964
2-(2-methylquinolin-4-yl)-4-nitroisoindole-1,3-dione
CID 4584182

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate?
The IUPAC name of [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate (CID 765591) is [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate.
What is the SMILES notation for [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate?
The canonical SMILES for [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate is CC(=O)Oc1ccccc1N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate?
The InChIKey is XENPBKONCCVRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O6/c1-9(19)24-13-8-3-2-6-11(13)17-15(20)10-5-4-7-12(18(22)23)14(10)16(17)21/h2-8H,1H3.
What are the key properties of [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate?
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate has a molecular weight of 326.26 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate is sourced from PubChem (CID 765591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).