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

C12H9FN2O6 — CID 81298553

IUPACethyl 2-fluoro-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCCOC(=O)C(F)N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C12H9FN2O6/c1-2-21-12(18)9(13)14-10(16)7-4-3-6(15(19)20)5-8(7)11(14)17/h3-5,9H,2H2,1H3
InChIKeyPNHSTWXZEGDYOF-UHFFFAOYSA-N
MW296.21 g/mol
LogP1.05
Rot. Bonds4

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

ethyl 2-fluoro-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 81298553) has the molecular formula C12H9FN2O6 and a molecular weight of 296.21 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID81298553
Molecular FormulaC12H9FN2O6
Molecular Weight296.21 g/mol
Exact Mass296.04
IUPAC Nameethyl 2-fluoro-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCCOC(=O)C(F)N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C12H9FN2O6/c1-2-21-12(18)9(13)14-10(16)7-4-3-6(15(19)20)5-8(7)11(14)17/h3-5,9H,2H2,1H3
InChIKeyPNHSTWXZEGDYOF-UHFFFAOYSA-N
XLogP1.05
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.21
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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-fluoro-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 81298553) is ethyl 2-fluoro-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is CCOC(=O)C(F)N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of ethyl 2-fluoro-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is PNHSTWXZEGDYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O6/c1-2-21-12(18)9(13)14-10(16)7-4-3-6(15(19)20)5-8(7)11(14)17/h3-5,9H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate?
ethyl 2-fluoro-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 296.21 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 81298553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).