N'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide

C21H14F3N3O5 — CID 91191949

IUPACN'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide
SMILESNC(=NO)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14F3N3O5/c22-21(23,24)13-3-7-15(8-4-13)32-16-9-10-17(20(25)26-29)18(11-16)19(28)12-1-5-14(6-2-12)27(30)31/h1-11,29H,(H2,25,26)
InChIKeyGBVMQABEANIWMG-UHFFFAOYSA-N
MW445.35 g/mol
LogP4.73
Rot. Bonds6

About N'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide

N'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide (PubChem CID 91191949) has the molecular formula C21H14F3N3O5 and a molecular weight of 445.35 g/mol. Its IUPAC name is N'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide
PubChem CID91191949
Molecular FormulaC21H14F3N3O5
Molecular Weight445.35 g/mol
Exact Mass445.09
IUPAC NameN'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide
SMILESNC(=NO)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H14F3N3O5/c22-21(23,24)13-3-7-15(8-4-13)32-16-9-10-17(20(25)26-29)18(11-16)19(28)12-1-5-14(6-2-12)27(30)31/h1-11,29H,(H2,25,26)
InChIKeyGBVMQABEANIWMG-UHFFFAOYSA-N
XLogP4.73
TPSA128.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
N'-hydroxy-2-methyl-4-(3-nitrophenoxy)benzenecarboximidamide
CID 81272991
(NZ)-N-[[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]hydroxylamine
CID 88726783
4-(2-fluoro-4-nitrophenoxy)-N'-hydroxybenzenecarboximidamide
CID 61038210
(4-hydroxyphenyl)-[4-(4-nitrophenoxy)phenyl]methanone
CID 139719116
N'-hydroxy-5-(4-nitrophenoxy)pyridine-2-carboximidamide
CID 136990849
2-(4-nitrophenoxy)-5-(trifluoromethyl)benzonitrile
CID 23344653
(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 22314037
[(Z)-[amino-[4-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] acetate
CID 59533943
2-[3-(4-nitrophenoxy)phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 158125796
[3-[3-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone;palladium
CID 88696344
2-hydroxy-5-(4-nitrophenoxy)benzoic acid
CID 21492504

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide (CID 91191949) is N'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide is NC(=NO)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide?
The InChIKey is GBVMQABEANIWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O5/c22-21(23,24)13-3-7-15(8-4-13)32-16-9-10-17(20(25)26-29)18(11-16)19(28)12-1-5-14(6-2-12)27(30)31/h1-11,29H,(H2,25,26).
What are the key properties of N'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide?
N'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide has a molecular weight of 445.35 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-(4-nitrobenzoyl)-4-[4-(trifluoromethyl)phenoxy]benzenecarboximidamide is sourced from PubChem (CID 91191949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).