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

C14H13BrClNO — CID 2125349

IUPAC1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C14H13BrClNO/c1-9-6-13(14(18)8-16)10(2)17(9)12-5-3-4-11(15)7-12/h3-7H,8H2,1-2H3
InChIKeyXRZKRJMMLOKWAT-UHFFFAOYSA-N
MW326.62 g/mol
LogP4.28
Rot. Bonds3

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

1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone (PubChem CID 2125349) has the molecular formula C14H13BrClNO and a molecular weight of 326.62 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
PubChem CID2125349
Molecular FormulaC14H13BrClNO
Molecular Weight326.62 g/mol
Exact Mass324.99
IUPAC Name1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
SMILESCc1cc(C(=O)CCl)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C14H13BrClNO/c1-9-6-13(14(18)8-16)10(2)17(9)12-5-3-4-11(15)7-12/h3-7H,8H2,1-2H3
InChIKeyXRZKRJMMLOKWAT-UHFFFAOYSA-N
XLogP4.28
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-bromo-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 79758052
2-chloro-1-[1-(3-iodo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 114257777
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 40623176
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]propan-2-one
CID 82135247
2-chloro-1-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 23008552
[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119403147
N-[(2S)-1-aminopropan-2-yl]-1-(3-bromophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 120508435
1-(3-bromophenyl)-2,5-dimethyl-N-piperidin-4-ylpyrrole-3-carboxamide
CID 119389561
1-(3-bromophenyl)-2,5-dimethyl-N-pyrrolidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119453392
2-chloro-1-[2,5-dimethyl-1-(4-propan-2-yloxyphenyl)pyrrol-3-yl]ethanone
CID 43328519
[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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone?
The IUPAC name of 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone (CID 2125349) is 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone.
What is the SMILES notation for 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone?
The canonical SMILES for 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone is Cc1cc(C(=O)CCl)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone?
The InChIKey is XRZKRJMMLOKWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO/c1-9-6-13(14(18)8-16)10(2)17(9)12-5-3-4-11(15)7-12/h3-7H,8H2,1-2H3.
What are the key properties of 1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone?
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone has a molecular weight of 326.62 g/mol, XLogP of 4.28, 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]-2-chloroethanone is sourced from PubChem (CID 2125349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).