[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

C16H11ClF3N3O6 — CID 3956856

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESO=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClF3N3O6/c17-11-3-2-10(5-12(11)23(27)28)21-13(24)8-29-15(26)7-22-6-9(16(18,19)20)1-4-14(22)25/h1-6H,7-8H2,(H,21,24)
InChIKeyFUFYULWVOXTWIP-UHFFFAOYSA-N
MW433.73 g/mol
LogP2.61
Rot. Bonds6

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (PubChem CID 3956856) has the molecular formula C16H11ClF3N3O6 and a molecular weight of 433.73 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
PubChem CID3956856
Molecular FormulaC16H11ClF3N3O6
Molecular Weight433.73 g/mol
Exact Mass433.03
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate
SMILESO=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H11ClF3N3O6/c17-11-3-2-10(5-12(11)23(27)28)21-13(24)8-29-15(26)7-22-6-9(16(18,19)20)1-4-14(22)25/h1-6H,7-8H2,(H,21,24)
InChIKeyFUFYULWVOXTWIP-UHFFFAOYSA-N
XLogP2.61
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.73
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate (CID 3956856) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is O=C(COC(=O)Cn1cc(C(F)(F)F)ccc1=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
The InChIKey is FUFYULWVOXTWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O6/c17-11-3-2-10(5-12(11)23(27)28)21-13(24)8-29-15(26)7-22-6-9(16(18,19)20)1-4-14(22)25/h1-6H,7-8H2,(H,21,24).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate has a molecular weight of 433.73 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetate is sourced from PubChem (CID 3956856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).