[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate

C13H11F3N2O5 — CID 6219527

IUPAC[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O5/c1-2-3-12(20)23-7-11(19)17-10-5-4-8(18(21)22)6-9(10)13(14,15)16/h2-6H,7H2,1H3,(H,17,19)/b3-2+
InChIKeyQQZZZQVOHYTMKV-NSCUHMNNSA-N
MW332.23 g/mol
LogP2.67
Rot. Bonds5

About [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate (PubChem CID 6219527) has the molecular formula C13H11F3N2O5 and a molecular weight of 332.23 g/mol. Its IUPAC name is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate
PubChem CID6219527
Molecular FormulaC13H11F3N2O5
Molecular Weight332.23 g/mol
Exact Mass332.06
IUPAC Name[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C13H11F3N2O5/c1-2-3-12(20)23-7-11(19)17-10-5-4-8(18(21)22)6-9(10)13(14,15)16/h2-6H,7H2,1H3,(H,17,19)/b3-2+
InChIKeyQQZZZQVOHYTMKV-NSCUHMNNSA-N
XLogP2.67
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 52.67
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'}

Analyze [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate (CID 6219527) is [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is QQZZZQVOHYTMKV-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H11F3N2O5/c1-2-3-12(20)23-7-11(19)17-10-5-4-8(18(21)22)6-9(10)13(14,15)16/h2-6H,7H2,1H3,(H,17,19)/b3-2+.
What are the key properties of [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate?
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 332.23 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 6219527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).