N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide

C15H14BrN3O — CID 61041488

IUPACN-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)N(CC#N)Cc1ccccc1
InChIInChI=1S/C15H14BrN3O/c1-18-11-13(16)9-14(18)15(20)19(8-7-17)10-12-5-3-2-4-6-12/h2-6,9,11H,8,10H2,1H3
InChIKeyJEUBRKZAXCNJAQ-UHFFFAOYSA-N
MW332.20 g/mol
LogP2.95
Rot. Bonds4

About N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide

N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide (PubChem CID 61041488) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide
PubChem CID61041488
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC NameN-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)N(CC#N)Cc1ccccc1
InChIInChI=1S/C15H14BrN3O/c1-18-11-13(16)9-14(18)15(20)19(8-7-17)10-12-5-3-2-4-6-12/h2-6,9,11H,8,10H2,1H3
InChIKeyJEUBRKZAXCNJAQ-UHFFFAOYSA-N
XLogP2.95
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-aminopropyl)-N-benzyl-4-bromo-1-methylpyrrole-2-carboxamide;hydrochloride
CID 120648433
N-benzyl-3,5-dibromo-N-(cyanomethyl)benzamide
CID 103908093
N,N-dibenzyl-4-chloro-1-methylpyrrole-2-carboxamide
CID 112803367
4-bromo-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-1-methylpyrrole-2-carboxamide
CID 60701981
4-bromo-N,N-bis(cyanomethyl)-1-ethylpyrrole-2-carboxamide
CID 43640915
N-benzyl-3-bromo-N-(cyanomethyl)thiophene-2-carboxamide
CID 61381743
N-benzyl-6-bromo-N-(cyanomethyl)pyridine-2-carboxamide
CID 103889818
N-benzyl-2-bromo-N-(cyanomethyl)-6-fluorobenzamide
CID 114559561
4-bromo-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
CID 63237164
4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide
CID 61041630
N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide
CID 80973098
N-benzyl-5-bromo-2-chloro-N-(cyanomethyl)pyridine-3-carboxamide
CID 62001035

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide (CID 61041488) is N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)N(CC#N)Cc1ccccc1.
What is the InChIKey of N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is JEUBRKZAXCNJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-18-11-13(16)9-14(18)15(20)19(8-7-17)10-12-5-3-2-4-6-12/h2-6,9,11H,8,10H2,1H3.
What are the key properties of N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide?
N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 332.20 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-bromo-N-(cyanomethyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 61041488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).