2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone

C6H2Br2Cl3NO — CID 2763346

IUPAC2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone
SMILESO=C(c1cc(Br)c(Br)[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H2Br2Cl3NO/c7-2-1-3(12-5(2)8)4(13)6(9,10)11/h1,12H
InChIKeyUPHLPKSZCXJTRC-UHFFFAOYSA-N
MW370.26 g/mol
LogP4.09
Rot. Bonds1

About 2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone

2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone (PubChem CID 2763346) has the molecular formula C6H2Br2Cl3NO and a molecular weight of 370.26 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone
PubChem CID2763346
Molecular FormulaC6H2Br2Cl3NO
Molecular Weight370.26 g/mol
Exact Mass366.76
IUPAC Name2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone
SMILESO=C(c1cc(Br)c(Br)[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H2Br2Cl3NO/c7-2-1-3(12-5(2)8)4(13)6(9,10)11/h1,12H
InChIKeyUPHLPKSZCXJTRC-UHFFFAOYSA-N
XLogP4.09
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 54.09
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 2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone (CID 2763346) is 2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone is O=C(c1cc(Br)c(Br)[nH]1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone?
The InChIKey is UPHLPKSZCXJTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Br2Cl3NO/c7-2-1-3(12-5(2)8)4(13)6(9,10)11/h1,12H.
What are the key properties of 2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone?
2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone has a molecular weight of 370.26 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(4,5-dibromo-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 2763346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).