N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide

C15H9BrF3N3O4 — CID 137080586

IUPACN-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9BrF3N3O4/c16-12-6-11(22(25)26)5-9(13(12)23)7-20-21-14(24)8-2-1-3-10(4-8)15(17,18)19/h1-7,23H,(H,21,24)/b20-7-
InChIKeyJCBNEXNXZZNXDR-SCDVKCJHSA-N
MW432.15 g/mol
LogP3.85
Rot. Bonds4

About N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide

N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 137080586) has the molecular formula C15H9BrF3N3O4 and a molecular weight of 432.15 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
PubChem CID137080586
Molecular FormulaC15H9BrF3N3O4
Molecular Weight432.15 g/mol
Exact Mass430.97
IUPAC NameN-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H9BrF3N3O4/c16-12-6-11(22(25)26)5-9(13(12)23)7-20-21-14(24)8-2-1-3-10(4-8)15(17,18)19/h1-7,23H,(H,21,24)/b20-7-
InChIKeyJCBNEXNXZZNXDR-SCDVKCJHSA-N
XLogP3.85
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.15
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(3-bromo-2-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 142499236
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 137118711
3,5-dibromo-N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 137173005
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 136758849
4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
CID 137076615
4-acetamido-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 3630343
N-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137066625
[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 135504406
N-[(3-chloro-2-hydroxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 142499205
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211151
3-nitro-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 6882593

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide (CID 137080586) is N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide is O=C(N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide?
The InChIKey is JCBNEXNXZZNXDR-SCDVKCJHSA-N. The full InChI is InChI=1S/C15H9BrF3N3O4/c16-12-6-11(22(25)26)5-9(13(12)23)7-20-21-14(24)8-2-1-3-10(4-8)15(17,18)19/h1-7,23H,(H,21,24)/b20-7-.
What are the key properties of N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide?
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 432.15 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 137080586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).