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

C12H8Cl6N2O2 — CID 139244757

IUPAC2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(c1ccc[nH]1)C(Cl)(Cl)Cl.O=C(c1ccc[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/2C6H4Cl3NO/c2*7-6(8,9)5(11)4-2-1-3-10-4/h2*1-3,10H
InChIKeyLELGGFKNZAJCIC-UHFFFAOYSA-N
MW424.93 g/mol
LogP5.14
Rot. Bonds2

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

2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone (PubChem CID 139244757) has the molecular formula C12H8Cl6N2O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone
PubChem CID139244757
Molecular FormulaC12H8Cl6N2O2
Molecular Weight424.93 g/mol
Exact Mass421.87
IUPAC Name2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone
SMILESO=C(c1ccc[nH]1)C(Cl)(Cl)Cl.O=C(c1ccc[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/2C6H4Cl3NO/c2*7-6(8,9)5(11)4-2-1-3-10-4/h2*1-3,10H
InChIKeyLELGGFKNZAJCIC-UHFFFAOYSA-N
XLogP5.14
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloro-1-[5-[2-(1H-pyrrol-2-yl)propan-2-yl]-1H-pyrrol-2-yl]ethanone
CID 162418328
(115N)1H-pyrrole-2-carboxylic acid
CID 58083588
sodium 1H-pyrrole-2-carboxylate
CID 23665788
gold(1+);1H-pyrrole-2-carboxylate
CID 175933038
chromium(3+);tris(1H-pyrrole-2-carboxylate)
CID 161170868
4-(1H-pyrrole-2-carbonyl)benzoic acid
CID 86245125
2-[(Z)-3-(1H-pyrrol-2-yl)but-2-en-2-yl]-1H-pyrrole
CID 132819412
2,2,2-trichloro-1-(5-fluoro-1H-pyrrol-2-yl)ethanone
CID 10878976
(2,6-dihydroxyphenyl)-(1H-pyrrol-2-yl)methanone
CID 10198128
2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone
CID 2768553
N'-(2,2-dichloroacetyl)-1H-pyrrole-2-carbohydrazide
CID 12587939
cyclopenten-1-yl(1H-pyrrol-2-yl)methanone
CID 130528769

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone (CID 139244757) is 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone is O=C(c1ccc[nH]1)C(Cl)(Cl)Cl.O=C(c1ccc[nH]1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone?
The InChIKey is LELGGFKNZAJCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H4Cl3NO/c2*7-6(8,9)5(11)4-2-1-3-10-4/h2*1-3,10H.
What are the key properties of 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone?
2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone has a molecular weight of 424.93 g/mol, XLogP of 5.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 139244757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).