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

C16H10N2O6 — CID 786265

IUPAC(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O6/c19-14(24-11-7-5-10(6-8-11)18(22)23)9-17-15(20)12-3-1-2-4-13(12)16(17)21/h1-8H,9H2
InChIKeyFSCDNNJLCIKUHL-UHFFFAOYSA-N
MW326.26 g/mol
LogP1.80
Rot. Bonds4

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

(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 786265) has the molecular formula C16H10N2O6 and a molecular weight of 326.26 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID786265
Molecular FormulaC16H10N2O6
Molecular Weight326.26 g/mol
Exact Mass326.05
IUPAC Name(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)c2ccccc2C1=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H10N2O6/c19-14(24-11-7-5-10(6-8-11)18(22)23)9-17-15(20)12-3-1-2-4-13(12)16(17)21/h1-8H,9H2
InChIKeyFSCDNNJLCIKUHL-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
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

4-nitrophenyl N-benzoylglycinate
CID 569973
Amphotalide
CID 71806
3-[5-(4-nitrophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]propanoic acid
CID 1359284
Stk156605
CID 2264883
2-(2-Hydroxyethyl)-5-(4-nitrophenoxy)isoindole-1,3-dione
CID 689734
4-nitrophenyl N-benzoyl-beta-alaninate
CID 886851
2,2,4-trimethyl-1,2-dihydroquinolin-6-yl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 996076
4-fluorophenyl (1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 740914
2-(2-{2-nitro-4-methylphenoxy}ethyl)-1H-isoindole-1,3(2H)-dione
CID 824082
4-methyl-2-oxo-2H-chromen-6-yl (4-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 1247393
4-{[5-(4-nitrophenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]methyl}benzoic acid
CID 1365399
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methoxyphenyl)-3-nitrobenzamide
CID 2342228

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate (CID 786265) is (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is O=C(CN1C(=O)c2ccccc2C1=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is FSCDNNJLCIKUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O6/c19-14(24-11-7-5-10(6-8-11)18(22)23)9-17-15(20)12-3-1-2-4-13(12)16(17)21/h1-8H,9H2.
What are the key properties of (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate?
(4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 326.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 786265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).