4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate

C15H8ClF3N3O4- — CID 7608883

IUPAC4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate
SMILESO=C(C/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H9ClF3N3O4/c16-8-3-7(15(24)11(4-8)22(25)26)5-20-6-12(23)21-10-2-1-9(17)13(18)14(10)19/h1-5,24H,6H2,(H,21,23)/p-1/b20-5+
InChIKeyXTPJAUHAQYUIBA-DENHBWNVSA-M
MW386.69 g/mol
LogP2.80
Rot. Bonds5

About 4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate

4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate (PubChem CID 7608883) has the molecular formula C15H8ClF3N3O4- and a molecular weight of 386.69 g/mol. Its IUPAC name is 4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate.

Molecular Properties

Compound Name4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate
PubChem CID7608883
Molecular FormulaC15H8ClF3N3O4-
Molecular Weight386.69 g/mol
Exact Mass386.02
IUPAC Name4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate
SMILESO=C(C/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H9ClF3N3O4/c16-8-3-7(15(24)11(4-8)22(25)26)5-20-6-12(23)21-10-2-1-9(17)13(18)14(10)19/h1-5,24H,6H2,(H,21,23)/p-1/b20-5+
InChIKeyXTPJAUHAQYUIBA-DENHBWNVSA-M
XLogP2.80
TPSA107.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.69
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_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 4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate?
The IUPAC name of 4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate (CID 7608883) is 4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate.
What is the SMILES notation for 4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate?
The canonical SMILES for 4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate is O=C(C/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-])Nc1ccc(F)c(F)c1F.
What is the InChIKey of 4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate?
The InChIKey is XTPJAUHAQYUIBA-DENHBWNVSA-M. The full InChI is InChI=1S/C15H9ClF3N3O4/c16-8-3-7(15(24)11(4-8)22(25)26)5-20-6-12(23)21-10-2-1-9(17)13(18)14(10)19/h1-5,24H,6H2,(H,21,23)/p-1/b20-5+.
What are the key properties of 4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate?
4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate has a molecular weight of 386.69 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-6-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]iminomethyl]phenolate is sourced from PubChem (CID 7608883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).