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

C21H18Br2N4O2 — CID 98057923

IUPACN-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2Br)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C21H18Br2N4O2/c1-13-10-15(14(2)27(13)17-7-5-6-16(22)11-17)12-24-26-21(29)20(28)25-19-9-4-3-8-18(19)23/h3-12H,1-2H3,(H,25,28)(H,26,29)/b24-12-
InChIKeyUOUDKORVKBAQRI-MSXFZWOLSA-N
MW518.21 g/mol
LogP4.71
Rot. Bonds4

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

N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide (PubChem CID 98057923) has the molecular formula C21H18Br2N4O2 and a molecular weight of 518.21 g/mol. Its IUPAC name is N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
PubChem CID98057923
Molecular FormulaC21H18Br2N4O2
Molecular Weight518.21 g/mol
Exact Mass515.98
IUPAC NameN-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
SMILESCc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2Br)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C21H18Br2N4O2/c1-13-10-15(14(2)27(13)17-7-5-6-16(22)11-17)12-24-26-21(29)20(28)25-19-9-4-3-8-18(19)23/h3-12H,1-2H3,(H,25,28)(H,26,29)/b24-12-
InChIKeyUOUDKORVKBAQRI-MSXFZWOLSA-N
XLogP4.71
TPSA75.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.21
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3386870
N-(2-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836922
N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-methylphenyl)oxamide
CID 94837211
N-(4-bromophenyl)-N'-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836948
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126192235
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
CID 5443233
N-(3-bromophenyl)-N'-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 94836935
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline
CID 126070624
N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 94836845
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 94838026
N'-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-phenyloxamide
CID 94836782
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-phenylsulfanylpropanamide
CID 92851081

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
The IUPAC name of N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide (CID 98057923) is N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide.
What is the SMILES notation for N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
The canonical SMILES for N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide is Cc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2Br)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
The InChIKey is UOUDKORVKBAQRI-MSXFZWOLSA-N. The full InChI is InChI=1S/C21H18Br2N4O2/c1-13-10-15(14(2)27(13)17-7-5-6-16(22)11-17)12-24-26-21(29)20(28)25-19-9-4-3-8-18(19)23/h3-12H,1-2H3,(H,25,28)(H,26,29)/b24-12-.
What are the key properties of N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide?
N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide has a molecular weight of 518.21 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide is sourced from PubChem (CID 98057923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).