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

C21H16BrN3O4 — CID 17245239

IUPAC2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1Br
InChIInChI=1S/C21H16BrN3O4/c22-20-4-2-1-3-19(20)21(26)24-23-13-15-7-11-18(12-8-15)29-14-16-5-9-17(10-6-16)25(27)28/h1-13H,14H2,(H,24,26)/b23-13+
InChIKeyAQPUXEPRSOVLKU-YDZHTSKRSA-N
MW454.28 g/mol
LogP4.70
Rot. Bonds7

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

2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 17245239) has the molecular formula C21H16BrN3O4 and a molecular weight of 454.28 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID17245239
Molecular FormulaC21H16BrN3O4
Molecular Weight454.28 g/mol
Exact Mass453.03
IUPAC Name2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1Br
InChIInChI=1S/C21H16BrN3O4/c22-20-4-2-1-3-19(20)21(26)24-23-13-15-7-11-18(12-8-15)29-14-16-5-9-17(10-6-16)25(27)28/h1-13H,14H2,(H,24,26)/b23-13+
InChIKeyAQPUXEPRSOVLKU-YDZHTSKRSA-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'}

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Related Compounds

2-bromo-N-[(E)-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245257
2-bromo-N-[(Z)-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29146920
N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 6167073
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 94847972
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-3-nitrobenzamide
CID 126087188
2-bromo-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245274
4-chloro-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 4534000
2-bromo-N-[(E)-[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245419
2-anilino-N-[(Z)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126380906
N-[(Z)-[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 126061280
2-[(3-bromophenyl)methoxy]-N-[(4-nitrophenyl)methylideneamino]benzamide
CID 71960184
2-bromo-N-[[4-(2-cyano-4-nitrophenoxy)phenyl]methylideneamino]benzamide
CID 3256939

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 17245239) is 2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is O=C(N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is AQPUXEPRSOVLKU-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H16BrN3O4/c22-20-4-2-1-3-19(20)21(26)24-23-13-15-7-11-18(12-8-15)29-14-16-5-9-17(10-6-16)25(27)28/h1-13H,14H2,(H,24,26)/b23-13+.
What are the key properties of 2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide?
2-bromo-N-[(E)-[4-[(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 2-bromo-N-[(E)-[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 17245239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).