[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate

C13H13FN2O5 — CID 2357880

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H13FN2O5/c1-8(2)5-13(18)21-7-12(17)15-11-6-9(16(19)20)3-4-10(11)14/h3-6H,7H2,1-2H3,(H,15,17)
InChIKeyQHTANQFOEZNACP-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.18
Rot. Bonds5

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 2357880) has the molecular formula C13H13FN2O5 and a molecular weight of 296.25 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID2357880
Molecular FormulaC13H13FN2O5
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H13FN2O5/c1-8(2)5-13(18)21-7-12(17)15-11-6-9(16(19)20)3-4-10(11)14/h3-6H,7H2,1-2H3,(H,15,17)
InChIKeyQHTANQFOEZNACP-UHFFFAOYSA-N
XLogP2.18
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate (CID 2357880) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is QHTANQFOEZNACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O5/c1-8(2)5-13(18)21-7-12(17)15-11-6-9(16(19)20)3-4-10(11)14/h3-6H,7H2,1-2H3,(H,15,17).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 296.25 g/mol, XLogP of 2.18, 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] 3-methylbut-2-enoate is sourced from PubChem (CID 2357880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).