N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide

C18H18BrN3O4 — CID 135768355

IUPACN-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C18H18BrN3O4/c1-18(2,3)13-6-4-11(5-7-13)17(24)21-20-10-12-8-14(19)9-15(16(12)23)22(25)26/h4-10,23H,1-3H3,(H,21,24)/b20-10-
InChIKeyXSHYQINIMXKKDV-JMIUGGIZSA-N
MW420.26 g/mol
LogP4.12
Rot. Bonds4

About N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide

N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide (PubChem CID 135768355) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
PubChem CID135768355
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC NameN-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)N/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C18H18BrN3O4/c1-18(2,3)13-6-4-11(5-7-13)17(24)21-20-10-12-8-14(19)9-15(16(12)23)22(25)26/h4-10,23H,1-3H3,(H,21,24)/b20-10-
InChIKeyXSHYQINIMXKKDV-JMIUGGIZSA-N
XLogP4.12
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 54.12
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'}

Analyze N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 135614429
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 3503714
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-methoxybenzamide
CID 135628735
2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579521
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-hydroxybenzamide
CID 136863460
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-tert-butylbenzamide
CID 135604314
N-[(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-4-nitrobenzamide
CID 3252277
4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 7353787
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4163851
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methylanilino)acetamide
CID 135579099

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide?
The IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide (CID 135768355) is N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)N/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide?
The InChIKey is XSHYQINIMXKKDV-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c1-18(2,3)13-6-4-11(5-7-13)17(24)21-20-10-12-8-14(19)9-15(16(12)23)22(25)26/h4-10,23H,1-3H3,(H,21,24)/b20-10-.
What are the key properties of N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide?
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide has a molecular weight of 420.26 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide is sourced from PubChem (CID 135768355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).