1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone

C8H5Cl3N2O4 — CID 66545188

IUPAC1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
SMILESCC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H5Cl3N2O4/c1-3(14)4-2-5(6(15)8(9,10)11)12-7(4)13(16)17/h2,12H,1H3
InChIKeyYIGNPSISZDSTRS-UHFFFAOYSA-N
MW299.50 g/mol
LogP2.68
Rot. Bonds3

About 1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone

1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone (PubChem CID 66545188) has the molecular formula C8H5Cl3N2O4 and a molecular weight of 299.50 g/mol. Its IUPAC name is 1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
PubChem CID66545188
Molecular FormulaC8H5Cl3N2O4
Molecular Weight299.50 g/mol
Exact Mass297.93
IUPAC Name1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
SMILESCC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C8H5Cl3N2O4/c1-3(14)4-2-5(6(15)8(9,10)11)12-7(4)13(16)17/h2,12H,1H3
InChIKeyYIGNPSISZDSTRS-UHFFFAOYSA-N
XLogP2.68
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
The IUPAC name of 1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone (CID 66545188) is 1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone.
What is the SMILES notation for 1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
The canonical SMILES for 1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone is CC(=O)c1cc(C(=O)C(Cl)(Cl)Cl)[nH]c1[N+](=O)[O-].
What is the InChIKey of 1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
The InChIKey is YIGNPSISZDSTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl3N2O4/c1-3(14)4-2-5(6(15)8(9,10)11)12-7(4)13(16)17/h2,12H,1H3.
What are the key properties of 1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone has a molecular weight of 299.50 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone is sourced from PubChem (CID 66545188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).