N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide

C21H18BrN5O4 — CID 94837222

IUPACN'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H18BrN5O4/c1-13-11-15(14(2)26(13)18-7-3-16(22)4-8-18)12-23-25-21(29)20(28)24-17-5-9-19(10-6-17)27(30)31/h3-12H,1-2H3,(H,24,28)(H,25,29)/b23-12-
InChIKeyZDWQZJFTNAOWDI-FMCGGJTJSA-N
MW484.31 g/mol
LogP3.85
Rot. Bonds5

About N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide

N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide (PubChem CID 94837222) has the molecular formula C21H18BrN5O4 and a molecular weight of 484.31 g/mol. Its IUPAC name is N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide
PubChem CID94837222
Molecular FormulaC21H18BrN5O4
Molecular Weight484.31 g/mol
Exact Mass483.05
IUPAC NameN'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C21H18BrN5O4/c1-13-11-15(14(2)26(13)18-7-3-16(22)4-8-18)12-23-25-21(29)20(28)24-17-5-9-19(10-6-17)27(30)31/h3-12H,1-2H3,(H,24,28)(H,25,29)/b23-12-
InChIKeyZDWQZJFTNAOWDI-FMCGGJTJSA-N
XLogP3.85
TPSA118.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.31
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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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Related Compounds

2-(4-bromophenyl)-N-[(Z)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 19061405
4-acetamido-N-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3568974
N-(4-bromophenyl)-N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836948
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-tert-butyloxamide
CID 94836482
N-(4-bromophenyl)-N'-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylideneamino]oxamide
CID 3734442
N'-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 94863609
2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 17245347
N-(4-bromophenyl)-N'-[[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 5154206
N-(4-bromophenyl)-N'-[(Z)-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836943
1-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4012658
2-chloro-N-[(Z)-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 126066052
N'-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 6871559

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide?
The IUPAC name of N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide (CID 94837222) is N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide?
The canonical SMILES for N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide is Cc1cc(/C=N\NC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide?
The InChIKey is ZDWQZJFTNAOWDI-FMCGGJTJSA-N. The full InChI is InChI=1S/C21H18BrN5O4/c1-13-11-15(14(2)26(13)18-7-3-16(22)4-8-18)12-23-25-21(29)20(28)24-17-5-9-19(10-6-17)27(30)31/h3-12H,1-2H3,(H,24,28)(H,25,29)/b23-12-.
What are the key properties of N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide?
N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide has a molecular weight of 484.31 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(4-nitrophenyl)oxamide is sourced from PubChem (CID 94837222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).