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

C12H10N2O6 — CID 784823

IUPACethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C12H10N2O6/c1-2-20-10(15)6-13-11(16)8-4-3-7(14(18)19)5-9(8)12(13)17/h3-5H,2,6H2,1H3
InChIKeyYWXUNEVKOCEMRO-UHFFFAOYSA-N
MW278.22 g/mol
LogP0.75
Rot. Bonds4

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

ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 784823) has the molecular formula C12H10N2O6 and a molecular weight of 278.22 g/mol. Its IUPAC name is ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID784823
Molecular FormulaC12H10N2O6
Molecular Weight278.22 g/mol
Exact Mass278.05
IUPAC Nameethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCCOC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C12H10N2O6/c1-2-20-10(15)6-13-11(16)8-4-3-7(14(18)19)5-9(8)12(13)17/h3-5H,2,6H2,1H3
InChIKeyYWXUNEVKOCEMRO-UHFFFAOYSA-N
XLogP0.75
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 50.75
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 ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 784823) is ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is CCOC(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is YWXUNEVKOCEMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6/c1-2-20-10(15)6-13-11(16)8-4-3-7(14(18)19)5-9(8)12(13)17/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 278.22 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 784823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).