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

C6H2BrCl3N2O3 — CID 67263148

IUPAC1-(4-bromo-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
SMILESO=C(c1cc(Br)c([N+](=O)[O-])[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H2BrCl3N2O3/c7-2-1-3(4(13)6(8,9)10)11-5(2)12(14)15/h1,11H
InChIKeyZGZKCCGGECTWAS-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.24
Rot. Bonds2

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

1-(4-bromo-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone (PubChem CID 67263148) has the molecular formula C6H2BrCl3N2O3 and a molecular weight of 336.36 g/mol. Its IUPAC name is 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone.

Molecular Properties

Compound Name1-(4-bromo-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
PubChem CID67263148
Molecular FormulaC6H2BrCl3N2O3
Molecular Weight336.36 g/mol
Exact Mass333.83
IUPAC Name1-(4-bromo-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone
SMILESO=C(c1cc(Br)c([N+](=O)[O-])[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H2BrCl3N2O3/c7-2-1-3(4(13)6(8,9)10)11-5(2)12(14)15/h1,11H
InChIKeyZGZKCCGGECTWAS-UHFFFAOYSA-N
XLogP3.24
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-bromo-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
The IUPAC name of 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone (CID 67263148) is 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone.
What is the SMILES notation for 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
The canonical SMILES for 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone is O=C(c1cc(Br)c([N+](=O)[O-])[nH]1)C(Cl)(Cl)Cl.
What is the InChIKey of 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
The InChIKey is ZGZKCCGGECTWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrCl3N2O3/c7-2-1-3(4(13)6(8,9)10)11-5(2)12(14)15/h1,11H.
What are the key properties of 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone?
1-(4-bromo-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone has a molecular weight of 336.36 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-nitro-1H-pyrrol-2-yl)-2,2,2-trichloroethanone is sourced from PubChem (CID 67263148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).