ethyl 4-fluoro-3-nitrobenzoate

C9H8FNO4 — CID 21277355

IUPACethyl 4-fluoro-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8FNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChIKeyYONVBKVUSUGBQR-UHFFFAOYSA-N
MW213.16 g/mol
LogP1.91
Rot. Bonds3

About ethyl 4-fluoro-3-nitrobenzoate

ethyl 4-fluoro-3-nitrobenzoate (PubChem CID 21277355) has the molecular formula C9H8FNO4 and a molecular weight of 213.16 g/mol. Its IUPAC name is ethyl 4-fluoro-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-fluoro-3-nitrobenzoate
PubChem CID21277355
Molecular FormulaC9H8FNO4
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Nameethyl 4-fluoro-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8FNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChIKeyYONVBKVUSUGBQR-UHFFFAOYSA-N
XLogP1.91
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 4-fluoro-3-nitrobenzoate?
The IUPAC name of ethyl 4-fluoro-3-nitrobenzoate (CID 21277355) is ethyl 4-fluoro-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-fluoro-3-nitrobenzoate?
The canonical SMILES for ethyl 4-fluoro-3-nitrobenzoate is CCOC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-fluoro-3-nitrobenzoate?
The InChIKey is YONVBKVUSUGBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3.
What are the key properties of ethyl 4-fluoro-3-nitrobenzoate?
ethyl 4-fluoro-3-nitrobenzoate has a molecular weight of 213.16 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-3-nitrobenzoate is sourced from PubChem (CID 21277355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).