N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide

C21H15BrClN3O4 — CID 126198633

IUPACN-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
SMILESO=C(N/N=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15BrClN3O4/c22-19-11-14(12-24-25-21(27)16-5-7-17(23)8-6-16)4-9-20(19)30-13-15-2-1-3-18(10-15)26(28)29/h1-12H,13H2,(H,25,27)/b24-12-
InChIKeyWVMRZAQICULWFD-MSXFZWOLSA-N
MW488.73 g/mol
LogP5.35
Rot. Bonds7

About N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide

N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide (PubChem CID 126198633) has the molecular formula C21H15BrClN3O4 and a molecular weight of 488.73 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
PubChem CID126198633
Molecular FormulaC21H15BrClN3O4
Molecular Weight488.73 g/mol
Exact Mass486.99
IUPAC NameN-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
SMILESO=C(N/N=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15BrClN3O4/c22-19-11-14(12-24-25-21(27)16-5-7-17(23)8-6-16)4-9-20(19)30-13-15-2-1-3-18(10-15)26(28)29/h1-12H,13H2,(H,25,27)/b24-12-
InChIKeyWVMRZAQICULWFD-MSXFZWOLSA-N
XLogP5.35
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.73
LogP ≤ 55.35
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

4-chloro-N-[(Z)-[3-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126195826
N-[(E)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126232013
N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126199927
N-[(Z)-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3-chloro-4-methylbenzamide
CID 126057498
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323347
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126308626
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 3302951
N-[(E)-(3-bromo-4-propoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506652
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 7368869
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 6029635
4-chloro-N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 110340066
N-[(Z)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 126391002

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
The IUPAC name of N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide (CID 126198633) is N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide is O=C(N/N=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)c(Br)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
The InChIKey is WVMRZAQICULWFD-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H15BrClN3O4/c22-19-11-14(12-24-25-21(27)16-5-7-17(23)8-6-16)4-9-20(19)30-13-15-2-1-3-18(10-15)26(28)29/h1-12H,13H2,(H,25,27)/b24-12-.
What are the key properties of N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide has a molecular weight of 488.73 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide is sourced from PubChem (CID 126198633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).