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

C6H3Cl3N2O3 — CID 7018229

IUPAC2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESO=C(c1cc([N+](=O)[O-])c[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H3Cl3N2O3/c7-6(8,9)5(12)4-1-3(2-10-4)11(13)14/h1-2,10H
InChIKeyXFHRTOGIBMVNEV-UHFFFAOYSA-N
MW257.46 g/mol
LogP2.48
Rot. Bonds2

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

2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 7018229) has the molecular formula C6H3Cl3N2O3 and a molecular weight of 257.46 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID7018229
Molecular FormulaC6H3Cl3N2O3
Molecular Weight257.46 g/mol
Exact Mass255.92
IUPAC Name2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone
SMILESO=C(c1cc([N+](=O)[O-])c[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H3Cl3N2O3/c7-6(8,9)5(12)4-1-3(2-10-4)11(13)14/h1-2,10H
InChIKeyXFHRTOGIBMVNEV-UHFFFAOYSA-N
XLogP2.48
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.46
LogP ≤ 52.48
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 2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone (CID 7018229) is 2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone is O=C(c1cc([N+](=O)[O-])c[nH]1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is XFHRTOGIBMVNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3Cl3N2O3/c7-6(8,9)5(12)4-1-3(2-10-4)11(13)14/h1-2,10H.
What are the key properties of 2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone?
2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 257.46 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(4-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 7018229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).