ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate

C11H11FN2O5 — CID 58328051

IUPACethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O5/c1-2-19-11(16)6-10(15)13-8-5-7(12)3-4-9(8)14(17)18/h3-5H,2,6H2,1H3,(H,13,15)
InChIKeyPVAILBDPJODPJN-UHFFFAOYSA-N
MW270.22 g/mol
LogP1.63
Rot. Bonds5

About ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate

ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate (PubChem CID 58328051) has the molecular formula C11H11FN2O5 and a molecular weight of 270.22 g/mol. Its IUPAC name is ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
PubChem CID58328051
Molecular FormulaC11H11FN2O5
Molecular Weight270.22 g/mol
Exact Mass270.07
IUPAC Nameethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)Nc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O5/c1-2-19-11(16)6-10(15)13-8-5-7(12)3-4-9(8)14(17)18/h3-5H,2,6H2,1H3,(H,13,15)
InChIKeyPVAILBDPJODPJN-UHFFFAOYSA-N
XLogP1.63
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.22
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-fluoro-2-nitrophenyl)-2-(methylamino)acetamide
CID 78914527
ethyl 3-[4-fluoro-5-[(1S)-2-methylcyclopropyl]-2-nitroanilino]-3-oxopropanoate
CID 149183020
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
1-butyl-3-(5-fluoro-2-nitrophenyl)urea
CID 116656955
ethyl 2-(5-fluoro-2-nitro-N-propylanilino)acetate
CID 62378358
ethyl (3R)-3-amino-3-(4-fluoro-2-nitrophenyl)propanoate
CID 171206098
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
1-(5-fluoro-2-nitrophenyl)-3-propan-2-ylurea
CID 116656949
3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
CID 112557865
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
3-(5-fluoro-2-nitroanilino)-2,2-dimethylpropanoic acid
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CID 62376064

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate?
The IUPAC name of ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate (CID 58328051) is ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate is CCOC(=O)CC(=O)Nc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate?
The InChIKey is PVAILBDPJODPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O5/c1-2-19-11(16)6-10(15)13-8-5-7(12)3-4-9(8)14(17)18/h3-5H,2,6H2,1H3,(H,13,15).
What are the key properties of ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate?
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate has a molecular weight of 270.22 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate is sourced from PubChem (CID 58328051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).