N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide

C12H9BrClIN2O — CID 114262157

IUPACN-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)Nc1ccc(I)c(Br)c1
InChIInChI=1S/C12H9BrClIN2O/c1-17-6-7(14)4-11(17)12(18)16-8-2-3-10(15)9(13)5-8/h2-6H,1H3,(H,16,18)
InChIKeyLOQNTYIZBAHIGO-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.30
Rot. Bonds2

About N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide

N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide (PubChem CID 114262157) has the molecular formula C12H9BrClIN2O and a molecular weight of 439.48 g/mol. Its IUPAC name is N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide
PubChem CID114262157
Molecular FormulaC12H9BrClIN2O
Molecular Weight439.48 g/mol
Exact Mass437.86
IUPAC NameN-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)Nc1ccc(I)c(Br)c1
InChIInChI=1S/C12H9BrClIN2O/c1-17-6-7(14)4-11(17)12(18)16-8-2-3-10(15)9(13)5-8/h2-6H,1H3,(H,16,18)
InChIKeyLOQNTYIZBAHIGO-UHFFFAOYSA-N
XLogP4.30
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.30
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-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]benzoic acid
CID 28740773
N-(4-anilinophenyl)-4-chloro-1-methylpyrrole-2-carboxamide
CID 47015100
N-(3-bromo-4-iodophenyl)-3,5-dichlorobenzamide
CID 114262137
4-bromo-N-(3-iodo-4-methylphenyl)-1-methylpyrrole-2-carboxamide
CID 60698312
4-chloro-N-[3-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60804145
4-chloro-N-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 65432162
4-bromo-N-[4-chloro-3-(methylcarbamoyl)phenyl]-1-methylpyrrole-2-carboxamide
CID 60932931
4-bromo-N-(3,4-dimethylphenyl)-1-methylpyrrole-2-carboxamide
CID 43410978
N-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-4-chloro-1-methylpyrrole-2-carboxamide
CID 136521083
4-bromo-N-(4-chloro-3-methoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 107300892
methyl 5-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-chlorobenzoate
CID 60728863
N-[2-(aminomethyl)phenyl]-4-chloro-1-methylpyrrole-2-carboxamide
CID 64884680

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide (CID 114262157) is N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide is Cn1cc(Cl)cc1C(=O)Nc1ccc(I)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide?
The InChIKey is LOQNTYIZBAHIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClIN2O/c1-17-6-7(14)4-11(17)12(18)16-8-2-3-10(15)9(13)5-8/h2-6H,1H3,(H,16,18).
What are the key properties of N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide?
N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-iodophenyl)-4-chloro-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 114262157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).