[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate

C12H11FN2O5 — CID 2508455

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H11FN2O5/c1-2-3-12(17)20-7-11(16)14-10-6-8(15(18)19)4-5-9(10)13/h2-6H,7H2,1H3,(H,14,16)/b3-2+
InChIKeyRJNLSKCGSXCIEY-NSCUHMNNSA-N
MW282.23 g/mol
LogP1.79
Rot. Bonds5

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate (PubChem CID 2508455) has the molecular formula C12H11FN2O5 and a molecular weight of 282.23 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
PubChem CID2508455
Molecular FormulaC12H11FN2O5
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C12H11FN2O5/c1-2-3-12(17)20-7-11(16)14-10-6-8(15(18)19)4-5-9(10)13/h2-6H,7H2,1H3,(H,14,16)/b3-2+
InChIKeyRJNLSKCGSXCIEY-NSCUHMNNSA-N
XLogP1.79
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 2510111
[2-(4-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981216
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618562
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793021
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981215
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-methylpentanoate
CID 5236524
N,N'-bis(2-fluoro-5-nitrophenyl)pentanediamide
CID 3363812
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2,6-dimethylphenoxy)acetate
CID 8528096
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842444

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate (CID 2508455) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is RJNLSKCGSXCIEY-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H11FN2O5/c1-2-3-12(17)20-7-11(16)14-10-6-8(15(18)19)4-5-9(10)13/h2-6H,7H2,1H3,(H,14,16)/b3-2+.
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 282.23 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 2508455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).