1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

C15H16BrNO — CID 39439431

IUPAC1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(C)n(-c2ccc(Br)c(C)c2)c1C
InChIInChI=1S/C15H16BrNO/c1-9-7-13(5-6-15(9)16)17-10(2)8-14(11(17)3)12(4)18/h5-8H,1-4H3
InChIKeyVSZXCTAMVLFNHZ-UHFFFAOYSA-N
MW306.20 g/mol
LogP4.37
Rot. Bonds2

About 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone

1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 39439431) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID39439431
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(C)n(-c2ccc(Br)c(C)c2)c1C
InChIInChI=1S/C15H16BrNO/c1-9-7-13(5-6-15(9)16)17-10(2)8-14(11(17)3)12(4)18/h5-8H,1-4H3
InChIKeyVSZXCTAMVLFNHZ-UHFFFAOYSA-N
XLogP4.37
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 54.37
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

5-(3-acetyl-2,5-dimethylpyrrol-1-yl)-2-pyrrolidin-1-ylbenzoic acid
CID 23008610
2-[4-(3-acetyl-2,5-dimethylpyrrol-1-yl)phenyl]acetonitrile
CID 100523120
1-[1-(4-bromo-3-nitrophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 79758052
3-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3447142
1-[1-(4-bromophenyl)-5-(3,4-dimethylphenyl)-2-methylpyrrol-3-yl]ethanone
CID 134195045
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003
1-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethanone
CID 23008617
N-[[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 4282453
1-(4-bromo-3-methylphenyl)-2-methylbenzimidazole-4-carboxylic acid
CID 115542830
1-(1-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone
CID 121227473
1-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
CID 2125349
2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxylic acid
CID 2339295

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 39439431) is 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is CC(=O)c1cc(C)n(-c2ccc(Br)c(C)c2)c1C.
What is the InChIKey of 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is VSZXCTAMVLFNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-9-7-13(5-6-15(9)16)17-10(2)8-14(11(17)3)12(4)18/h5-8H,1-4H3.
What are the key properties of 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone?
1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 306.20 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 39439431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).