ethyl 2-(3-fluoro-4-nitrophenyl)propanoate

C11H12FNO4 — CID 12879863

IUPACethyl 2-(3-fluoro-4-nitrophenyl)propanoate
SMILESCCOC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H12FNO4/c1-3-17-11(14)7(2)8-4-5-10(13(15)16)9(12)6-8/h4-7H,3H2,1-2H3
InChIKeyBMOAQMNPJSPXIU-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.40
Rot. Bonds4

About ethyl 2-(3-fluoro-4-nitrophenyl)propanoate

ethyl 2-(3-fluoro-4-nitrophenyl)propanoate (PubChem CID 12879863) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-4-nitrophenyl)propanoate
PubChem CID12879863
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Nameethyl 2-(3-fluoro-4-nitrophenyl)propanoate
SMILESCCOC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H12FNO4/c1-3-17-11(14)7(2)8-4-5-10(13(15)16)9(12)6-8/h4-7H,3H2,1-2H3
InChIKeyBMOAQMNPJSPXIU-UHFFFAOYSA-N
XLogP2.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.40
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 2-(3-fluoro-4-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-(3-fluoro-4-nitrophenyl)propanoate (CID 12879863) is ethyl 2-(3-fluoro-4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-(3-fluoro-4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-(3-fluoro-4-nitrophenyl)propanoate is CCOC(=O)C(C)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of ethyl 2-(3-fluoro-4-nitrophenyl)propanoate?
The InChIKey is BMOAQMNPJSPXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-3-17-11(14)7(2)8-4-5-10(13(15)16)9(12)6-8/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(3-fluoro-4-nitrophenyl)propanoate?
ethyl 2-(3-fluoro-4-nitrophenyl)propanoate has a molecular weight of 241.22 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-fluoro-4-nitrophenyl)propanoate is sourced from PubChem (CID 12879863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).