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

C15H15BrClNO — CID 2081049

IUPAC1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CCl)c2C)ccc1Br
InChIInChI=1S/C15H15BrClNO/c1-9-6-12(4-5-14(9)16)18-10(2)7-13(11(18)3)15(19)8-17/h4-7H,8H2,1-3H3
InChIKeyHOPKPZKVZKDGLL-UHFFFAOYSA-N
MW340.65 g/mol
LogP4.59
Rot. Bonds3

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

1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone (PubChem CID 2081049) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
PubChem CID2081049
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC Name1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
SMILESCc1cc(-n2c(C)cc(C(=O)CCl)c2C)ccc1Br
InChIInChI=1S/C15H15BrClNO/c1-9-6-12(4-5-14(9)16)18-10(2)7-13(11(18)3)15(19)8-17/h4-7H,8H2,1-3H3
InChIKeyHOPKPZKVZKDGLL-UHFFFAOYSA-N
XLogP4.59
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.65
LogP ≤ 54.59
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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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone?
The IUPAC name of 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone (CID 2081049) is 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone.
What is the SMILES notation for 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone?
The canonical SMILES for 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone is Cc1cc(-n2c(C)cc(C(=O)CCl)c2C)ccc1Br.
What is the InChIKey of 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone?
The InChIKey is HOPKPZKVZKDGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO/c1-9-6-12(4-5-14(9)16)18-10(2)7-13(11(18)3)15(19)8-17/h4-7H,8H2,1-3H3.
What are the key properties of 1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone?
1-[1-(4-bromo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone has a molecular weight of 340.65 g/mol, XLogP of 4.59, 3 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]-2-chloroethanone is sourced from PubChem (CID 2081049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).