diethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate

C15H16FNO7 — CID 53495733

IUPACdiethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(F)cc2C1C[N+](=O)[O-]
InChIInChI=1S/C15H16FNO7/c1-3-22-13(18)15(14(19)23-4-2)11(8-17(20)21)10-7-9(16)5-6-12(10)24-15/h5-7,11H,3-4,8H2,1-2H3
InChIKeyXBSJQSVESVRVCK-UHFFFAOYSA-N
MW341.29 g/mol
LogP1.44
Rot. Bonds6

About diethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate

diethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate (PubChem CID 53495733) has the molecular formula C15H16FNO7 and a molecular weight of 341.29 g/mol. Its IUPAC name is diethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate
PubChem CID53495733
Molecular FormulaC15H16FNO7
Molecular Weight341.29 g/mol
Exact Mass341.09
IUPAC Namediethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Oc2ccc(F)cc2C1C[N+](=O)[O-]
InChIInChI=1S/C15H16FNO7/c1-3-22-13(18)15(14(19)23-4-2)11(8-17(20)21)10-7-9(16)5-6-12(10)24-15/h5-7,11H,3-4,8H2,1-2H3
InChIKeyXBSJQSVESVRVCK-UHFFFAOYSA-N
XLogP1.44
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate?
The IUPAC name of diethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate (CID 53495733) is diethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Oc2ccc(F)cc2C1C[N+](=O)[O-].
What is the InChIKey of diethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate?
The InChIKey is XBSJQSVESVRVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO7/c1-3-22-13(18)15(14(19)23-4-2)11(8-17(20)21)10-7-9(16)5-6-12(10)24-15/h5-7,11H,3-4,8H2,1-2H3.
What are the key properties of diethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate?
diethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate has a molecular weight of 341.29 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-fluoro-3-(nitromethyl)-3H-1-benzofuran-2,2-dicarboxylate is sourced from PubChem (CID 53495733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).