4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

C21H16BrN3O4 — CID 126346827

IUPAC4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN3O4/c22-18-9-7-16(8-10-18)21(26)24-23-13-17-3-1-2-4-20(17)29-14-15-5-11-19(12-6-15)25(27)28/h1-13H,14H2,(H,24,26)/b23-13-
InChIKeyATNYSZUOUZEXJZ-QRVIBDJDSA-N
MW454.28 g/mol
LogP4.70
Rot. Bonds7

About 4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide

4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 126346827) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID126346827
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Name4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrN3O4/c22-18-9-7-16(8-10-18)21(26)24-23-13-17-3-1-2-4-20(17)29-14-15-5-11-19(12-6-15)25(27)28/h1-13H,14H2,(H,24,26)/b23-13-
InChIKeyATNYSZUOUZEXJZ-QRVIBDJDSA-N
XLogP4.70
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide 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

4-chloro-N-[(E)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 21379718
4-bromo-N-[(E)-[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126082904
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-nitrobenzamide
CID 4543105
2-(4-nitrophenyl)-N-[(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 71950825
4-[(4-bromophenyl)methoxy]-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 171131713
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide
CID 3988801
2-(2-nitrophenyl)-N-[[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 3403586
N-[(E)-[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 124541111
2,4-dimethoxy-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6071759
N-[[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 4153906
2-[2-[(Z)-[[4-(phenoxymethyl)benzoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8518215
N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 96886048

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 126346827) is 4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is O=C(N/N=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is ATNYSZUOUZEXJZ-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c22-18-9-7-16(8-10-18)21(26)24-23-13-17-3-1-2-4-20(17)29-14-15-5-11-19(12-6-15)25(27)28/h1-13H,14H2,(H,24,26)/b23-13-.
What are the key properties of 4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 454.28 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-[2-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126346827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).