4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide

C21H15BrN4O4 — CID 5457889

IUPAC4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H15BrN4O4/c22-17-7-3-15(4-8-17)20(27)24-18-9-5-16(6-10-18)21(28)25-23-13-14-1-11-19(12-2-14)26(29)30/h1-13H,(H,24,27)(H,25,28)/b23-13-
InChIKeyCGKHTHKBKAFWPB-QRVIBDJDSA-N
MW467.28 g/mol
LogP4.37
Rot. Bonds6

About 4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide

4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 5457889) has the molecular formula C21H15BrN4O4 and a molecular weight of 467.28 g/mol. Its IUPAC name is 4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide
PubChem CID5457889
Molecular FormulaC21H15BrN4O4
Molecular Weight467.28 g/mol
Exact Mass466.03
IUPAC Name4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C21H15BrN4O4/c22-17-7-3-15(4-8-17)20(27)24-18-9-5-16(6-10-18)21(28)25-23-13-14-1-11-19(12-2-14)26(29)30/h1-13H,(H,24,27)(H,25,28)/b23-13-
InChIKeyCGKHTHKBKAFWPB-QRVIBDJDSA-N
XLogP4.37
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.28
LogP ≤ 54.37
H-Bond Donors ≤ 52
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

N-[(4-bromophenyl)methylideneamino]-3,5-dinitrobenzamide
CID 3090053
4-bromo-N-[(4-bromophenyl)methylideneamino]benzamide
CID 603280
N-[(3-bromophenyl)methylideneamino]-4-nitrobenzamide
CID 3960646
N-[(Z)-(4-cyanophenyl)methylideneamino]-4-nitrobenzamide
CID 5373177
N-[4-[[(4-fluorophenyl)methylideneamino]carbamoyl]phenyl]-3-nitrobenzamide
CID 171135939
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135420166
4-[(4-bromobenzoyl)amino]-N-[(E)-(3-bromophenyl)methylideneamino]benzamide
CID 19578867
N-(4-carbamoylphenyl)-N'-[(E)-(4-nitrophenyl)methylideneamino]oxamide
CID 19661491
N-[(Z)-(4-ethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 5418193
4-[(4-chlorobenzoyl)amino]-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 6435601
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-nitrobenzamide
CID 3988801

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide (CID 5457889) is 4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide is O=C(N/N=C\c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide?
The InChIKey is CGKHTHKBKAFWPB-QRVIBDJDSA-N. The full InChI is InChI=1S/C21H15BrN4O4/c22-17-7-3-15(4-8-17)20(27)24-18-9-5-16(6-10-18)21(28)25-23-13-14-1-11-19(12-2-14)26(29)30/h1-13H,(H,24,27)(H,25,28)/b23-13-.
What are the key properties of 4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide?
4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 467.28 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromobenzoyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 5457889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).