ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate

C12H15FN2O4 — CID 62005884

IUPACethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
SMILESCCOC(=O)CN(CC)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O4/c1-3-14(8-12(16)19-4-2)10-6-5-9(13)7-11(10)15(17)18/h5-7H,3-4,8H2,1-2H3
InChIKeyIZYWIZOUOBGSBW-UHFFFAOYSA-N
MW270.26 g/mol
LogP2.12
Rot. Bonds6

About ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate

ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate (PubChem CID 62005884) has the molecular formula C12H15FN2O4 and a molecular weight of 270.26 g/mol. Its IUPAC name is ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
PubChem CID62005884
Molecular FormulaC12H15FN2O4
Molecular Weight270.26 g/mol
Exact Mass270.10
IUPAC Nameethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
SMILESCCOC(=O)CN(CC)c1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15FN2O4/c1-3-14(8-12(16)19-4-2)10-6-5-9(13)7-11(10)15(17)18/h5-7H,3-4,8H2,1-2H3
InChIKeyIZYWIZOUOBGSBW-UHFFFAOYSA-N
XLogP2.12
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 52.12
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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Related Compounds

ethyl 2-(4-bromo-N-ethyl-2-nitroanilino)acetate
CID 62005700
ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate
CID 75492676
ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate
CID 62378358
ethyl 2-(4-methyl-2-nitro-N-propylanilino)acetate
CID 62006841
2-(N-ethyl-4-fluoro-2-nitroanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 9113030
ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
CID 62006269
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
ethyl 2-(N-ethyl-2-methyl-6-nitroanilino)acetate
CID 115554038
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 2-[N-methyl-2-nitro-4-(trifluoromethyl)anilino]acetate
CID 23255854
ethyl 2-(4-methoxy-N-methyl-2-nitroanilino)acetate
CID 62006592
ethyl 2-(3-methyl-4-nitro-N-propylanilino)acetate
CID 62007213

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate?
The IUPAC name of ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate (CID 62005884) is ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate.
What is the SMILES notation for ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate?
The canonical SMILES for ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate is CCOC(=O)CN(CC)c1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate?
The InChIKey is IZYWIZOUOBGSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4/c1-3-14(8-12(16)19-4-2)10-6-5-9(13)7-11(10)15(17)18/h5-7H,3-4,8H2,1-2H3.
What are the key properties of ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate?
ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate has a molecular weight of 270.26 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate is sourced from PubChem (CID 62005884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).