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

C16H15BrN4O — CID 5443233

IUPACN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
SMILESCc1cc(/C=N\NC(=O)CC#N)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C16H15BrN4O/c1-11-8-13(10-19-20-16(22)6-7-18)12(2)21(11)15-5-3-4-14(17)9-15/h3-5,8-10H,6H2,1-2H3,(H,20,22)/b19-10-
InChIKeyHFGIIRZMNXXZSG-GRSHGNNSSA-N
MW359.23 g/mol
LogP3.22
Rot. Bonds4

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

N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide (PubChem CID 5443233) has the molecular formula C16H15BrN4O and a molecular weight of 359.23 g/mol. Its IUPAC name is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
PubChem CID5443233
Molecular FormulaC16H15BrN4O
Molecular Weight359.23 g/mol
Exact Mass358.04
IUPAC NameN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
SMILESCc1cc(/C=N\NC(=O)CC#N)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C16H15BrN4O/c1-11-8-13(10-19-20-16(22)6-7-18)12(2)21(11)15-5-3-4-14(17)9-15/h3-5,8-10H,6H2,1-2H3,(H,20,22)/b19-10-
InChIKeyHFGIIRZMNXXZSG-GRSHGNNSSA-N
XLogP3.22
TPSA70.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

2-cyano-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850902
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]-3-phenylsulfanylpropanamide
CID 92851081
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3-chlorophenyl)methylsulfanyl]acetamide
CID 92850684
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126004643
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 94838026
1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3386870
N-(2-bromophenyl)-N'-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]oxamide
CID 98057923
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline
CID 126070624
(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850988
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dichloro-N-methylsulfonylanilino)acetamide
CID 6256044
ethyl 4-[3-[(Z)-[(3-bromobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 94845649

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide?
The IUPAC name of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide (CID 5443233) is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide.
What is the SMILES notation for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide?
The canonical SMILES for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide is Cc1cc(/C=N\NC(=O)CC#N)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide?
The InChIKey is HFGIIRZMNXXZSG-GRSHGNNSSA-N. The full InChI is InChI=1S/C16H15BrN4O/c1-11-8-13(10-19-20-16(22)6-7-18)12(2)21(11)15-5-3-4-14(17)9-15/h3-5,8-10H,6H2,1-2H3,(H,20,22)/b19-10-.
What are the key properties of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide?
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide has a molecular weight of 359.23 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide is sourced from PubChem (CID 5443233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).