2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate

C15H6FN2O6- — CID 5124133

IUPAC2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N(c1cc([N+](=O)[O-])ccc1F)C2=O
InChIInChI=1S/C15H7FN2O6/c16-11-4-2-8(18(23)24)6-12(11)17-13(19)9-3-1-7(15(21)22)5-10(9)14(17)20/h1-6H,(H,21,22)/p-1
InChIKeyIPIZNNIZVIDFOO-UHFFFAOYSA-M
MW329.22 g/mol
LogP0.90
Rot. Bonds3

About 2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate

2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 5124133) has the molecular formula C15H6FN2O6- and a molecular weight of 329.22 g/mol. Its IUPAC name is 2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID5124133
Molecular FormulaC15H6FN2O6-
Molecular Weight329.22 g/mol
Exact Mass329.02
IUPAC Name2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C([O-])c1ccc2c(c1)C(=O)N(c1cc([N+](=O)[O-])ccc1F)C2=O
InChIInChI=1S/C15H7FN2O6/c16-11-4-2-8(18(23)24)6-12(11)17-13(19)9-3-1-7(15(21)22)5-10(9)14(17)20/h1-6H,(H,21,22)/p-1
InChIKeyIPIZNNIZVIDFOO-UHFFFAOYSA-M
XLogP0.90
TPSA120.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.22
LogP ≤ 50.90
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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Related Compounds

2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6943725
2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate
CID 7123042
2-(4-nitroanilino)-1,3-dioxoisoindole-5-carboxylate
CID 7284933
2-(4-methoxy-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7070856
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23800567
2-(2-hydroxy-5-nitrophenyl)isoindole-1,3-dione
CID 132965088
2-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 8520452
2-[2-(4-iodophenyl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999930
3-(1,3-dioxoisoindol-2-yl)-4-fluorobenzoic acid
CID 60828530
N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55363324

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 5124133) is 2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is O=C([O-])c1ccc2c(c1)C(=O)N(c1cc([N+](=O)[O-])ccc1F)C2=O.
What is the InChIKey of 2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is IPIZNNIZVIDFOO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H7FN2O6/c16-11-4-2-8(18(23)24)6-12(11)17-13(19)9-3-1-7(15(21)22)5-10(9)14(17)20/h1-6H,(H,21,22)/p-1.
What are the key properties of 2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate?
2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 329.22 g/mol, XLogP of 0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 5124133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).