N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide

C17H16BrN3O4 — CID 137275739

IUPACN-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(CC(=O)N/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)c(C)c1
InChIInChI=1S/C17H16BrN3O4/c1-10-3-4-12(11(2)5-10)7-16(22)20-19-9-13-6-14(18)8-15(17(13)23)21(24)25/h3-6,8-9,23H,7H2,1-2H3,(H,20,22)/b19-9-
InChIKeyHQEIAWSJTHMNIO-OCKHKDLRSA-N
MW406.24 g/mol
LogP3.37
Rot. Bonds5

About N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide

N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide (PubChem CID 137275739) has the molecular formula C17H16BrN3O4 and a molecular weight of 406.24 g/mol. Its IUPAC name is N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
PubChem CID137275739
Molecular FormulaC17H16BrN3O4
Molecular Weight406.24 g/mol
Exact Mass405.03
IUPAC NameN-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(CC(=O)N/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)c(C)c1
InChIInChI=1S/C17H16BrN3O4/c1-10-3-4-12(11(2)5-10)7-16(22)20-19-9-13-6-14(18)8-15(17(13)23)21(24)25/h3-6,8-9,23H,7H2,1-2H3,(H,20,22)/b19-9-
InChIKeyHQEIAWSJTHMNIO-OCKHKDLRSA-N
XLogP3.37
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide?
The IUPAC name of N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide (CID 137275739) is N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide is Cc1ccc(CC(=O)N/N=C\c2cc(Br)cc([N+](=O)[O-])c2O)c(C)c1.
What is the InChIKey of N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide?
The InChIKey is HQEIAWSJTHMNIO-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H16BrN3O4/c1-10-3-4-12(11(2)5-10)7-16(22)20-19-9-13-6-14(18)8-15(17(13)23)21(24)25/h3-6,8-9,23H,7H2,1-2H3,(H,20,22)/b19-9-.
What are the key properties of N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide?
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenyl)acetamide has a molecular weight of 406.24 g/mol, XLogP of 3.37, 5 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]-2-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 137275739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).