1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one

C15H16BrNO — CID 82135247

IUPAC1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
SMILESCC(=O)Cc1cc(C)n(-c2cccc(Br)c2)c1C
InChIInChI=1S/C15H16BrNO/c1-10-7-13(8-11(2)18)12(3)17(10)15-6-4-5-14(16)9-15/h4-7,9H,8H2,1-3H3
InChIKeyHLCQGZQKPXROBH-UHFFFAOYSA-N
MW306.20 g/mol
LogP3.99
Rot. Bonds3

About 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one

1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one (PubChem CID 82135247) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
PubChem CID82135247
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
SMILESCC(=O)Cc1cc(C)n(-c2cccc(Br)c2)c1C
InChIInChI=1S/C15H16BrNO/c1-10-7-13(8-11(2)18)12(3)17(10)15-6-4-5-14(16)9-15/h4-7,9H,8H2,1-3H3
InChIKeyHLCQGZQKPXROBH-UHFFFAOYSA-N
XLogP3.99
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82133166
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]propan-2-one
CID 82130052
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 120508435
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119403147
1-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82132146
1-(4-bromo-2-fluorophenyl)-3-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methyl]urea
CID 20928550
1-(3-bromophenyl)-6-methyl-2-oxopyridine-3-carboxylic acid
CID 82124840
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119417851
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563231
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 40623176
1-(3-bromophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 120946815

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one?
The IUPAC name of 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one (CID 82135247) is 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one.
What is the SMILES notation for 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one?
The canonical SMILES for 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one is CC(=O)Cc1cc(C)n(-c2cccc(Br)c2)c1C.
What is the InChIKey of 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one?
The InChIKey is HLCQGZQKPXROBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-10-7-13(8-11(2)18)12(3)17(10)15-6-4-5-14(16)9-15/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one?
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one has a molecular weight of 306.20 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one is sourced from PubChem (CID 82135247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).