ethyl 2-(5-fluoro-2-nitrophenoxy)propanoate

C11H12FNO5 — CID 19786322

IUPACethyl 2-(5-fluoro-2-nitrophenoxy)propanoate
SMILESCCOC(=O)C(C)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO5/c1-3-17-11(14)7(2)18-10-6-8(12)4-5-9(10)13(15)16/h4-7H,3H2,1-2H3
InChIKeyVFPRKIHTJUWOIU-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.06
Rot. Bonds5

About ethyl 2-(5-fluoro-2-nitrophenoxy)propanoate

ethyl 2-(5-fluoro-2-nitrophenoxy)propanoate (PubChem CID 19786322) has the molecular formula C11H12FNO5 and a molecular weight of 257.22 g/mol. Its IUPAC name is ethyl 2-(5-fluoro-2-nitrophenoxy)propanoate.

Molecular Properties

Compound Nameethyl 2-(5-fluoro-2-nitrophenoxy)propanoate
PubChem CID19786322
Molecular FormulaC11H12FNO5
Molecular Weight257.22 g/mol
Exact Mass257.07
IUPAC Nameethyl 2-(5-fluoro-2-nitrophenoxy)propanoate
SMILESCCOC(=O)C(C)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO5/c1-3-17-11(14)7(2)18-10-6-8(12)4-5-9(10)13(15)16/h4-7H,3H2,1-2H3
InChIKeyVFPRKIHTJUWOIU-UHFFFAOYSA-N
XLogP2.06
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-fluoro-2-nitrophenoxy)propanoate?
The IUPAC name of ethyl 2-(5-fluoro-2-nitrophenoxy)propanoate (CID 19786322) is ethyl 2-(5-fluoro-2-nitrophenoxy)propanoate.
What is the SMILES notation for ethyl 2-(5-fluoro-2-nitrophenoxy)propanoate?
The canonical SMILES for ethyl 2-(5-fluoro-2-nitrophenoxy)propanoate is CCOC(=O)C(C)Oc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(5-fluoro-2-nitrophenoxy)propanoate?
The InChIKey is VFPRKIHTJUWOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5/c1-3-17-11(14)7(2)18-10-6-8(12)4-5-9(10)13(15)16/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(5-fluoro-2-nitrophenoxy)propanoate?
ethyl 2-(5-fluoro-2-nitrophenoxy)propanoate has a molecular weight of 257.22 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoro-2-nitrophenoxy)propanoate is sourced from PubChem (CID 19786322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).