N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide

C19H11Cl3F3N5O2 — CID 138701963

About N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide

N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide (PubChem CID 138701963) has the molecular formula C19H11Cl3F3N5O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide.

Molecular Properties

• Compound Name: N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide
• PubChem CID: 138701963
• Molecular Formula: C19H11Cl3F3N5O2
• Molecular Weight: 504.68 g/mol
• Exact Mass: 502.99
• IUPAC Name: N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide
• SMILES: N#Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1/N=C/N=C(\N)[N+](=O)[O-]
• InChI: InChI=1S/C19H11Cl3F3N5O2/c20-14-6-11(7-15(21)17(14)22)13(19(23,24)25)3-1-10-2-4-16(12(5-10)8-26)28-9-29-18(27)30(31)32/h1-7,9,13H,(H2,27,28,29)/b3-1+
• InChIKey: LZVIXHWCCOZNCW-HNQUOIGGSA-N
• XLogP: 6.13
• TPSA: 117.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.68
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide?

The IUPAC name of N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide (CID 138701963) is N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide.

What is the SMILES notation for N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide?

The canonical SMILES for N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide is N#Cc1cc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)ccc1/N=C/N=C(\N)[N+](=O)[O-].

What is the InChIKey of N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide?

The InChIKey is LZVIXHWCCOZNCW-HNQUOIGGSA-N. The full InChI is InChI=1S/C19H11Cl3F3N5O2/c20-14-6-11(7-15(21)17(14)22)13(19(23,24)25)3-1-10-2-4-16(12(5-10)8-26)28-9-29-18(27)30(31)32/h1-7,9,13H,(H2,27,28,29)/b3-1+.

What are the key properties of N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide?

N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide has a molecular weight of 504.68 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[2-cyano-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]iminomethyl]-1-nitro-N-oxido-N-oxomethanimidamide is sourced from PubChem (CID 138701963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).