ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate

C11H12FNO4 — CID 134633097

IUPACethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
SMILESCCOC(=O)Cc1ccc([N+](=O)[O-])c(F)c1C
InChIInChI=1S/C11H12FNO4/c1-3-17-10(14)6-8-4-5-9(13(15)16)11(12)7(8)2/h4-5H,3,6H2,1-2H3
InChIKeyNBILCFRWJXJQTQ-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.15
Rot. Bonds4

About ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate

ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate (PubChem CID 134633097) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
PubChem CID134633097
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Nameethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
SMILESCCOC(=O)Cc1ccc([N+](=O)[O-])c(F)c1C
InChIInChI=1S/C11H12FNO4/c1-3-17-10(14)6-8-4-5-9(13(15)16)11(12)7(8)2/h4-5H,3,6H2,1-2H3
InChIKeyNBILCFRWJXJQTQ-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
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'}

Analyze ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-chloro-3-fluoro-2-methylphenyl)acetate
CID 171030020
ethyl 2-(4-bromo-2-fluoro-3-nitrophenyl)acetate
CID 134633251
ethyl 2-(2-bromo-3-fluoro-6-nitrophenyl)acetate
CID 134631916
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 2-(3-bromo-4-fluoro-2-nitrophenyl)acetate
CID 134632868
ethyl 2-(2,3-dibromo-6-nitrophenyl)acetate
CID 171006447
ethyl 2-(2,3-difluoro-5-nitrophenyl)acetate
CID 121228590
ethyl 2-(2-cyano-6-fluoro-3-nitrophenyl)acetate
CID 134654345
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 2-(2-amino-6-chloro-3-nitrophenyl)acetate
CID 171021881
ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
CID 129010534
ethyl 2-[3-cyano-6-nitro-2-(trifluoromethyl)phenyl]acetate
CID 134653466

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate (CID 134633097) is ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate is CCOC(=O)Cc1ccc([N+](=O)[O-])c(F)c1C.
What is the InChIKey of ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate?
The InChIKey is NBILCFRWJXJQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-3-17-10(14)6-8-4-5-9(13(15)16)11(12)7(8)2/h4-5H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate?
ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate has a molecular weight of 241.22 g/mol, XLogP of 2.15, 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-2-methyl-4-nitrophenyl)acetate is sourced from PubChem (CID 134633097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).