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

C11H12FNO4 — CID 12566398

IUPACethyl 3-fluoro-3-(2-nitrophenyl)propanoate
SMILESCCOC(=O)CC(F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-2-17-11(14)7-9(12)8-5-3-4-6-10(8)13(15)16/h3-6,9H,2,7H2,1H3
InChIKeyXKMQFEWKUNBGNY-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.56
Rot. Bonds5

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

ethyl 3-fluoro-3-(2-nitrophenyl)propanoate (PubChem CID 12566398) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is ethyl 3-fluoro-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-fluoro-3-(2-nitrophenyl)propanoate
PubChem CID12566398
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Nameethyl 3-fluoro-3-(2-nitrophenyl)propanoate
SMILESCCOC(=O)CC(F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-2-17-11(14)7-9(12)8-5-3-4-6-10(8)13(15)16/h3-6,9H,2,7H2,1H3
InChIKeyXKMQFEWKUNBGNY-UHFFFAOYSA-N
XLogP2.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.56
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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Related Compounds

3-Nitrophenylacetic acid
CID 15876
3-(2-Nitrophenyl)-2-oxopropanoic acid
CID 79583
Ethyl 4-nitrophenylacetate
CID 79517
Methyl 2-(2-nitrophenyl)acetate
CID 520464
Methyl p-nitrophenylacetate
CID 270191
Diethyl 2-(2-nitrobenzyl)malonate
CID 309274
Tert-butyl 2-(2-nitrophenyl)acetate
CID 11622800
4-(2-Nitrophenyl)butyric acid
CID 254957
Butyl 4-(2,4-dinitrophenyl)butanoate
CID 3701633
Ethyl 3-(o-nitrophenyl)pyruvate
CID 69915
o-Nitrophenethyl acetate
CID 13261
m-Nitrophenethyl acetate
CID 110451

Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-3-(2-nitrophenyl)propanoate?
The IUPAC name of ethyl 3-fluoro-3-(2-nitrophenyl)propanoate (CID 12566398) is ethyl 3-fluoro-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 3-fluoro-3-(2-nitrophenyl)propanoate?
The canonical SMILES for ethyl 3-fluoro-3-(2-nitrophenyl)propanoate is CCOC(=O)CC(F)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-fluoro-3-(2-nitrophenyl)propanoate?
The InChIKey is XKMQFEWKUNBGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-2-17-11(14)7-9(12)8-5-3-4-6-10(8)13(15)16/h3-6,9H,2,7H2,1H3.
What are the key properties of ethyl 3-fluoro-3-(2-nitrophenyl)propanoate?
ethyl 3-fluoro-3-(2-nitrophenyl)propanoate has a molecular weight of 241.22 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 12566398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).