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

C16H11F3N4O5 — CID 135813956

IUPACN'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESO=C(N/N=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N4O5/c17-16(18,19)10-2-1-3-11(7-10)21-14(25)15(26)22-20-8-9-4-5-13(24)12(6-9)23(27)28/h1-8,24H,(H,21,25)(H,22,26)/b20-8-
InChIKeyYEGCRYGXIVNQBW-ZBKNUEDVSA-N
MW396.28 g/mol
LogP2.41
Rot. Bonds4

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

N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 135813956) has the molecular formula C16H11F3N4O5 and a molecular weight of 396.28 g/mol. Its IUPAC name is N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID135813956
Molecular FormulaC16H11F3N4O5
Molecular Weight396.28 g/mol
Exact Mass396.07
IUPAC NameN'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESO=C(N/N=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11F3N4O5/c17-16(18,19)10-2-1-3-11(7-10)21-14(25)15(26)22-20-8-9-4-5-13(24)12(6-9)23(27)28/h1-8,24H,(H,21,25)(H,22,26)/b20-8-
InChIKeyYEGCRYGXIVNQBW-ZBKNUEDVSA-N
XLogP2.41
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (CID 135813956) is N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is O=C(N/N=C\c1ccc(O)c([N+](=O)[O-])c1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is YEGCRYGXIVNQBW-ZBKNUEDVSA-N. The full InChI is InChI=1S/C16H11F3N4O5/c17-16(18,19)10-2-1-3-11(7-10)21-14(25)15(26)22-20-8-9-4-5-13(24)12(6-9)23(27)28/h1-8,24H,(H,21,25)(H,22,26)/b20-8-.
What are the key properties of N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 396.28 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 135813956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).