N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide

C16H10ClF3N4O4 — CID 6249380

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide
SMILESO=C(N/N=C\c1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H10ClF3N4O4/c17-12-6-5-10(7-11(12)16(18,19)20)22-14(25)15(26)23-21-8-9-3-1-2-4-13(9)24(27)28/h1-8H,(H,22,25)(H,23,26)/b21-8-
InChIKeyWSUUOWBGHJWVPA-WNFQYIGGSA-N
MW414.73 g/mol
LogP3.36
Rot. Bonds4

About N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide (PubChem CID 6249380) has the molecular formula C16H10ClF3N4O4 and a molecular weight of 414.73 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide
PubChem CID6249380
Molecular FormulaC16H10ClF3N4O4
Molecular Weight414.73 g/mol
Exact Mass414.03
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide
SMILESO=C(N/N=C\c1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H10ClF3N4O4/c17-12-6-5-10(7-11(12)16(18,19)20)22-14(25)15(26)23-21-8-9-3-1-2-4-13(9)24(27)28/h1-8H,(H,22,25)(H,23,26)/b21-8-
InChIKeyWSUUOWBGHJWVPA-WNFQYIGGSA-N
XLogP3.36
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.73
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 3470850
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-fluorophenyl)methylideneamino]oxamide
CID 94846404
N-(4-chloro-3-nitrophenyl)-N'-[(Z)-(2-hydroxyphenyl)methylideneamino]oxamide
CID 136863890
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-nitrophenyl)oxamide
CID 108513261
N-(4-methoxyphenyl)-N'-[(E)-(2-nitrophenyl)methylideneamino]oxamide
CID 19660912
N'-[(E)-(4-acetamidophenyl)methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 25251109
N-(4-chlorophenyl)-N'-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 6079733
N'-[(Z)-(2-chlorophenyl)methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94833568
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(E)-(3,4-dihydroxyphenyl)methylideneamino]oxamide
CID 135647190
N-(4-chloro-3-nitrophenyl)-N'-[(Z)-furan-2-ylmethylideneamino]oxamide
CID 6179708
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[[4-(dimethylamino)phenyl]methylideneamino]oxamide
CID 3117787
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 94837009

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide (CID 6249380) is N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide is O=C(N/N=C\c1ccccc1[N+](=O)[O-])C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide?
The InChIKey is WSUUOWBGHJWVPA-WNFQYIGGSA-N. The full InChI is InChI=1S/C16H10ClF3N4O4/c17-12-6-5-10(7-11(12)16(18,19)20)22-14(25)15(26)23-21-8-9-3-1-2-4-13(9)24(27)28/h1-8H,(H,22,25)(H,23,26)/b21-8-.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide has a molecular weight of 414.73 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[(Z)-(2-nitrophenyl)methylideneamino]oxamide is sourced from PubChem (CID 6249380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).