N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide

C14H9BrIN3O4 — CID 3252277

IUPACN-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide
SMILESO=C(NN=Cc1cc(Br)cc(I)c1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9BrIN3O4/c15-10-5-9(13(20)12(16)6-10)7-17-18-14(21)8-1-3-11(4-2-8)19(22)23/h1-7,20H,(H,18,21)
InChIKeyVCCNVYLKFDBQGY-UHFFFAOYSA-N
MW490.05 g/mol
LogP3.43
Rot. Bonds4

About N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide

N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide (PubChem CID 3252277) has the molecular formula C14H9BrIN3O4 and a molecular weight of 490.05 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide
PubChem CID3252277
Molecular FormulaC14H9BrIN3O4
Molecular Weight490.05 g/mol
Exact Mass488.88
IUPAC NameN-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide
SMILESO=C(NN=Cc1cc(Br)cc(I)c1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9BrIN3O4/c15-10-5-9(13(20)12(16)6-10)7-17-18-14(21)8-1-3-11(4-2-8)19(22)23/h1-7,20H,(H,18,21)
InChIKeyVCCNVYLKFDBQGY-UHFFFAOYSA-N
XLogP3.43
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.05
LogP ≤ 53.43
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': 'iodine', '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

4-bromo-N-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4291162
N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-4-nitrobenzamide
CID 136832455
N-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-4-nitrobenzamide
CID 137064524
N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-nitrophenyl)sulfanylacetamide
CID 137173012
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-chlorobenzamide
CID 135643467
N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-3-fluorobenzamide
CID 1378674
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
CID 135768355
1,3-bis[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 3450915
1-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-3-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]urea
CID 137138183
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
4-bromo-N-[(E)-(5-bromo-2-hydroxy-3-methylphenyl)methylideneamino]benzamide
CID 172960317

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide (CID 3252277) is N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide is O=C(NN=Cc1cc(Br)cc(I)c1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide?
The InChIKey is VCCNVYLKFDBQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrIN3O4/c15-10-5-9(13(20)12(16)6-10)7-17-18-14(21)8-1-3-11(4-2-8)19(22)23/h1-7,20H,(H,18,21).
What are the key properties of N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide?
N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide has a molecular weight of 490.05 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 3252277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).