methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate

C11H8N2O6 — CID 1356358

IUPACmethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCOC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C11H8N2O6/c1-19-9(14)5-12-10(15)7-3-2-6(13(17)18)4-8(7)11(12)16/h2-4H,5H2,1H3
InChIKeyFJBYDKWGHGAJJX-UHFFFAOYSA-N
MW264.19 g/mol
LogP0.36
Rot. Bonds3

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

methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 1356358) has the molecular formula C11H8N2O6 and a molecular weight of 264.19 g/mol. Its IUPAC name is methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID1356358
Molecular FormulaC11H8N2O6
Molecular Weight264.19 g/mol
Exact Mass264.04
IUPAC Namemethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCOC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C11H8N2O6/c1-19-9(14)5-12-10(15)7-3-2-6(13(17)18)4-8(7)11(12)16/h2-4H,5H2,1H3
InChIKeyFJBYDKWGHGAJJX-UHFFFAOYSA-N
XLogP0.36
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 50.36
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 methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 1356358) is methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is COC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is FJBYDKWGHGAJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O6/c1-19-9(14)5-12-10(15)7-3-2-6(13(17)18)4-8(7)11(12)16/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 264.19 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 1356358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).