2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone

C9H10Cl3NO — CID 154199158

IUPAC2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCC(C)n1ccc(C(=O)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C9H10Cl3NO/c1-6(2)13-4-3-7(5-13)8(14)9(10,11)12/h3-6H,1-2H3
InChIKeyWOLYZPBMZWYKIM-UHFFFAOYSA-N
MW254.54 g/mol
LogP3.62
Rot. Bonds2

About 2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone

2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone (PubChem CID 154199158) has the molecular formula C9H10Cl3NO and a molecular weight of 254.54 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone
PubChem CID154199158
Molecular FormulaC9H10Cl3NO
Molecular Weight254.54 g/mol
Exact Mass252.98
IUPAC Name2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCC(C)n1ccc(C(=O)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C9H10Cl3NO/c1-6(2)13-4-3-7(5-13)8(14)9(10,11)12/h3-6H,1-2H3
InChIKeyWOLYZPBMZWYKIM-UHFFFAOYSA-N
XLogP3.62
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.54
LogP ≤ 53.62
H-Bond Donors ≤ 50
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 2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone (CID 154199158) is 2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone is CC(C)n1ccc(C(=O)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone?
The InChIKey is WOLYZPBMZWYKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl3NO/c1-6(2)13-4-3-7(5-13)8(14)9(10,11)12/h3-6H,1-2H3.
What are the key properties of 2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone?
2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone has a molecular weight of 254.54 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(1-propan-2-ylpyrrol-3-yl)ethanone is sourced from PubChem (CID 154199158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).