1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone

C6H3BrCl3NO — CID 2798140

IUPAC1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
SMILESO=C(c1cc(Br)c[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H3BrCl3NO/c7-3-1-4(11-2-3)5(12)6(8,9)10/h1-2,11H
InChIKeyCQLTVLIUJXOOGD-UHFFFAOYSA-N
MW291.36 g/mol
LogP3.33
Rot. Bonds1

About 1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone

1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone (PubChem CID 2798140) has the molecular formula C6H3BrCl3NO and a molecular weight of 291.36 g/mol. Its IUPAC name is 1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
PubChem CID2798140
Molecular FormulaC6H3BrCl3NO
Molecular Weight291.36 g/mol
Exact Mass288.85
IUPAC Name1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
SMILESO=C(c1cc(Br)c[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H3BrCl3NO/c7-3-1-4(11-2-3)5(12)6(8,9)10/h1-2,11H
InChIKeyCQLTVLIUJXOOGD-UHFFFAOYSA-N
XLogP3.33
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
The IUPAC name of 1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone (CID 2798140) is 1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone.
What is the SMILES notation for 1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
The canonical SMILES for 1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone is O=C(c1cc(Br)c[nH]1)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
The InChIKey is CQLTVLIUJXOOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrCl3NO/c7-3-1-4(11-2-3)5(12)6(8,9)10/h1-2,11H.
What are the key properties of 1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone has a molecular weight of 291.36 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1H-pyrrol-2-yl)-2,2,2-trichloroethanone is sourced from PubChem (CID 2798140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).