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

C8H6Cl3NO2 — CID 2764528

IUPAC1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
SMILESCC(=O)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H6Cl3NO2/c1-4(13)5-2-6(12-3-5)7(14)8(9,10)11/h2-3,12H,1H3
InChIKeyOEXMOGNTZJXVPZ-UHFFFAOYSA-N
MW254.50 g/mol
LogP2.77
Rot. Bonds2

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

1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone (PubChem CID 2764528) has the molecular formula C8H6Cl3NO2 and a molecular weight of 254.50 g/mol. Its IUPAC name is 1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
PubChem CID2764528
Molecular FormulaC8H6Cl3NO2
Molecular Weight254.50 g/mol
Exact Mass252.95
IUPAC Name1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
SMILESCC(=O)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C8H6Cl3NO2/c1-4(13)5-2-6(12-3-5)7(14)8(9,10)11/h2-3,12H,1H3
InChIKeyOEXMOGNTZJXVPZ-UHFFFAOYSA-N
XLogP2.77
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.50
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
The IUPAC name of 1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone (CID 2764528) is 1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone.
What is the SMILES notation for 1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
The canonical SMILES for 1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone is CC(=O)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
The InChIKey is OEXMOGNTZJXVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl3NO2/c1-4(13)5-2-6(12-3-5)7(14)8(9,10)11/h2-3,12H,1H3.
What are the key properties of 1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone has a molecular weight of 254.50 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-1H-pyrrol-2-yl)-2,2,2-trichloroethanone is sourced from PubChem (CID 2764528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).