2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone

C13H7Cl4NO2 — CID 2768553

IUPAC2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone
SMILESO=C(c1ccc(Cl)cc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C13H7Cl4NO2/c14-9-3-1-7(2-4-9)11(19)8-5-10(18-6-8)12(20)13(15,16)17/h1-6,18H
InChIKeyGDGXABSJTJIFIN-UHFFFAOYSA-N
MW351.02 g/mol
LogP4.45
Rot. Bonds3

About 2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone

2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone (PubChem CID 2768553) has the molecular formula C13H7Cl4NO2 and a molecular weight of 351.02 g/mol. Its IUPAC name is 2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone
PubChem CID2768553
Molecular FormulaC13H7Cl4NO2
Molecular Weight351.02 g/mol
Exact Mass348.92
IUPAC Name2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone
SMILESO=C(c1ccc(Cl)cc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1
InChIInChI=1S/C13H7Cl4NO2/c14-9-3-1-7(2-4-9)11(19)8-5-10(18-6-8)12(20)13(15,16)17/h1-6,18H
InChIKeyGDGXABSJTJIFIN-UHFFFAOYSA-N
XLogP4.45
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.02
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorobenzoyl)-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide
CID 155538726
4-benzoyl-1H-pyrrole-2-carboxylic acid
CID 2763446
bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474
4-(3-fluoro-4-methylbenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340300
4-(2,4-dichlorobenzoyl)-1H-pyrrole-2-carboxamide
CID 2764351
2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone
CID 139244757
4-(3-bromo-5-chlorobenzoyl)-1H-pyrrole-2-carboxylic acid
CID 107949739
5-benzoyl-1H-pyrrole-3-carboxylic acid
CID 12897055
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
4-chloro-N'-(4-chlorobenzoyl)-1H-pyrrole-2-carbohydrazide
CID 18106742
(4-chlorophenyl)-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
CID 12544472
(6-chloro-1H-indol-3-yl)-(4-chlorophenyl)methanone
CID 43163471

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone?
The IUPAC name of 2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone (CID 2768553) is 2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone?
The canonical SMILES for 2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone is O=C(c1ccc(Cl)cc1)c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1.
What is the InChIKey of 2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone?
The InChIKey is GDGXABSJTJIFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl4NO2/c14-9-3-1-7(2-4-9)11(19)8-5-10(18-6-8)12(20)13(15,16)17/h1-6,18H.
What are the key properties of 2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone?
2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone has a molecular weight of 351.02 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-[4-(4-chlorobenzoyl)-1H-pyrrol-2-yl]ethanone is sourced from PubChem (CID 2768553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).