5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide

C13H14BrN3O — CID 115297412

IUPAC5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1NC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H14BrN3O/c1-8-3-4-9(2)17(8)16-13(18)11-7-10(15)5-6-12(11)14/h3-7H,15H2,1-2H3,(H,16,18)
InChIKeyUQOXVVJLEHGCES-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.83
Rot. Bonds2

About 5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide

5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide (PubChem CID 115297412) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide
PubChem CID115297412
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide
SMILESCc1ccc(C)n1NC(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H14BrN3O/c1-8-3-4-9(2)17(8)16-13(18)11-7-10(15)5-6-12(11)14/h3-7H,15H2,1-2H3,(H,16,18)
InChIKeyUQOXVVJLEHGCES-UHFFFAOYSA-N
XLogP2.83
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2,5-dimethylpyrrol-1-yl)-5-methylbenzamide
CID 81110326
4-amino-N-(2,5-dimethylpyrrol-1-yl)-2-hydroxybenzamide
CID 46837358
3-amino-N-(2,5-dimethylpyrrol-1-yl)benzamide
CID 78913286
(5-amino-2-bromophenyl)-(2,3-dimethylphenyl)methanone
CID 116602810
2-amino-N-(2,5-dimethylpyrrol-1-yl)-4-fluorobenzamide
CID 79106798
5-amino-2-bromo-N-[(1S)-1-(2-methylphenyl)ethyl]benzamide
CID 115297476
5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-bromobenzamide
CID 114167042
5-amino-2-bromo-N-[(2-ethylphenyl)methyl]benzamide
CID 64682347
5-amino-2-bromo-N-(2-methylcyclopropyl)benzamide
CID 62398473
5-amino-2-bromo-N-[(2R)-2-hydroxypropyl]benzamide
CID 107211065
5-amino-2-bromo-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide
CID 114386548
5-amino-2-bromo-N-(3-hydroxy-2,4-dimethylphenyl)benzamide
CID 115297143

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide?
The IUPAC name of 5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide (CID 115297412) is 5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide.
What is the SMILES notation for 5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide?
The canonical SMILES for 5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide is Cc1ccc(C)n1NC(=O)c1cc(N)ccc1Br.
What is the InChIKey of 5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide?
The InChIKey is UQOXVVJLEHGCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-8-3-4-9(2)17(8)16-13(18)11-7-10(15)5-6-12(11)14/h3-7H,15H2,1-2H3,(H,16,18).
What are the key properties of 5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide?
5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide has a molecular weight of 308.18 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-(2,5-dimethylpyrrol-1-yl)benzamide is sourced from PubChem (CID 115297412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).