N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide

C16H11F3N4O5 — CID 135620037

IUPACN'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N4O5/c17-16(18,19)10-1-3-11(4-2-10)21-14(25)15(26)22-20-8-9-7-12(23(27)28)5-6-13(9)24/h1-8,24H,(H,21,25)(H,22,26)/b20-8+
InChIKeyDZIJBWOIXYIAPV-DNTJNYDQSA-N
MW396.28 g/mol
LogP2.41
Rot. Bonds4

About N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide

N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide (PubChem CID 135620037) has the molecular formula C16H11F3N4O5 and a molecular weight of 396.28 g/mol. Its IUPAC name is N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide
PubChem CID135620037
Molecular FormulaC16H11F3N4O5
Molecular Weight396.28 g/mol
Exact Mass396.07
IUPAC NameN'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H11F3N4O5/c17-16(18,19)10-1-3-11(4-2-10)21-14(25)15(26)22-20-8-9-7-12(23(27)28)5-6-13(9)24/h1-8,24H,(H,21,25)(H,22,26)/b20-8+
InChIKeyDZIJBWOIXYIAPV-DNTJNYDQSA-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_A(479)', '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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Related Compounds

2-(3,5-dibromo-4-methylanilino)-N'-(2-hydroxy-5-nitrobenzylidene)acetohydrazide
CID 135419707
N'-[(1E)-(5-hydroxy-2-nitrophenyl)methylene]-2-[(4-methylphenyl)amino]acetohydrazide
CID 9557028
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]acetamide
CID 135873632
2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-N-(2-methylphenyl)-2-oxoacetamide
CID 135419636
1-[[(E)-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenylurea
CID 135421604
4-[2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-N-(2-methylphenyl)-4-oxobutanamide
CID 135425066
N-ethyl-2-[2-(2-hydroxy-5-nitrobenzylidene)hydrazino]-2-oxoacetamide
CID 135438780
N-(4-Fluorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439747
N-(3-Chlorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439752
N-(4-Bromophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439768
1-(4-ethylphenyl)-N'-{2-hydroxy-5-nitrobenzylidene}-5-oxo-3-pyrrolidinecarbohydrazide
CID 135455099
3-{N'-[(E)-(2-Hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}-N-(3-methylphenyl)propanamide
CID 135497966

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide (CID 135620037) is N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide is O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide?
The InChIKey is DZIJBWOIXYIAPV-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H11F3N4O5/c17-16(18,19)10-1-3-11(4-2-10)21-14(25)15(26)22-20-8-9-7-12(23(27)28)5-6-13(9)24/h1-8,24H,(H,21,25)(H,22,26)/b20-8+.
What are the key properties of N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide?
N'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(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'-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-N-[4-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 135620037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).