1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one

C17H19BrClNO — CID 81289143

IUPAC1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
SMILESCCc1cc(Br)ccc1-n1c(C)cc(C(=O)C(C)Cl)c1C
InChIInChI=1S/C17H19BrClNO/c1-5-13-9-14(18)6-7-16(13)20-10(2)8-15(12(20)4)17(21)11(3)19/h6-9,11H,5H2,1-4H3
InChIKeyZGQBFKGNCRXPEU-UHFFFAOYSA-N
MW368.70 g/mol
LogP5.23
Rot. Bonds4

About 1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one

1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one (PubChem CID 81289143) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is 1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one.

Molecular Properties

Compound Name1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
PubChem CID81289143
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC Name1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
SMILESCCc1cc(Br)ccc1-n1c(C)cc(C(=O)C(C)Cl)c1C
InChIInChI=1S/C17H19BrClNO/c1-5-13-9-14(18)6-7-16(13)20-10(2)8-15(12(20)4)17(21)11(3)19/h6-9,11H,5H2,1-4H3
InChIKeyZGQBFKGNCRXPEU-UHFFFAOYSA-N
XLogP5.23
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.23
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-(2-bromo-5-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 107629390
2-chloro-1-[1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43145773
2-chloro-1-[1-(4-fluoro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328450
1-[1-(2-bromo-3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one
CID 103480966
2-chloro-1-[2,5-dimethyl-1-(2,4,6-tribromophenyl)pyrrol-3-yl]propan-1-one
CID 43328380
2-[5-bromo-2-(2-chloropropanoyl)phenyl]acetic acid
CID 134629317
2-chloro-1-[1-(2,6-dibromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328379
2-chloro-1-[2,5-dimethyl-1-(2-methylsulfanylphenyl)pyrrol-3-yl]propan-1-one
CID 107645544
2-chloro-1-[2,5-dimethyl-1-(2-methyl-3-pyridinyl)pyrrol-3-yl]propan-1-one
CID 79044429
2-chloro-1-(2,5-dibromophenyl)propan-1-one
CID 82050202
2-chloro-1-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 43328389
1-(5-bromo-2-methylphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
CID 43805801

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one?
The IUPAC name of 1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one (CID 81289143) is 1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one.
What is the SMILES notation for 1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one?
The canonical SMILES for 1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one is CCc1cc(Br)ccc1-n1c(C)cc(C(=O)C(C)Cl)c1C.
What is the InChIKey of 1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one?
The InChIKey is ZGQBFKGNCRXPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClNO/c1-5-13-9-14(18)6-7-16(13)20-10(2)8-15(12(20)4)17(21)11(3)19/h6-9,11H,5H2,1-4H3.
What are the key properties of 1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one?
1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one has a molecular weight of 368.70 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-chloropropan-1-one is sourced from PubChem (CID 81289143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).