4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide

C13H12BrIN2O — CID 60698312

IUPAC4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Br)cn2C)cc1I
InChIInChI=1S/C13H12BrIN2O/c1-8-3-4-10(6-11(8)15)16-13(18)12-5-9(14)7-17(12)2/h3-7H,1-2H3,(H,16,18)
InChIKeyWHVNMROZABWJFR-UHFFFAOYSA-N
MW419.06 g/mol
LogP3.95
Rot. Bonds2

About 4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide

4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide (PubChem CID 60698312) has the molecular formula C13H12BrIN2O and a molecular weight of 419.06 g/mol. Its IUPAC name is 4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide
PubChem CID60698312
Molecular FormulaC13H12BrIN2O
Molecular Weight419.06 g/mol
Exact Mass417.92
IUPAC Name4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide
SMILESCc1ccc(NC(=O)c2cc(Br)cn2C)cc1I
InChIInChI=1S/C13H12BrIN2O/c1-8-3-4-10(6-11(8)15)16-13(18)12-5-9(14)7-17(12)2/h3-7H,1-2H3,(H,16,18)
InChIKeyWHVNMROZABWJFR-UHFFFAOYSA-N
XLogP3.95
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.06
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(3,4-dimethylphenyl)-1-methylpyrrole-2-carboxamide
CID 43410978
4-bromo-1-methyl-N-(4-methyl-3-nitrophenyl)pyrrole-2-carboxamide
CID 43411085
N-(3-iodo-4-methylphenyl)-1-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrole-2-carboxamide
CID 27009458
4-bromo-N-(4-methoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 43410991
4-bromo-1-methyl-N-[4-[(R)-methylsulfinyl]phenyl]pyrrole-2-carboxamide
CID 96565911
4-bromo-N-[4-chloro-3-(methylcarbamoyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60932931
N-(5-acetamido-2-fluorophenyl)-4-bromo-1-methylpyrrole-2-carboxamide
CID 60728721
N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide
CID 114262157
4-bromo-1-methyl-N-(4-propylphenyl)pyrrole-2-carboxamide
CID 43410940
4-bromo-N-(5-cyano-2-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 62065175
methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate
CID 60728863
4-bromo-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 107300892

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide (CID 60698312) is 4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide is Cc1ccc(NC(=O)c2cc(Br)cn2C)cc1I.
What is the InChIKey of 4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is WHVNMROZABWJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrIN2O/c1-8-3-4-10(6-11(8)15)16-13(18)12-5-9(14)7-17(12)2/h3-7H,1-2H3,(H,16,18).
What are the key properties of 4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide?
4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 419.06 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 60698312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).