2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone

C6H2Cl4N2O3 — CID 99986405

IUPAC2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone
SMILESO=C(c1cc(Cl)c([N+](=O)[O-])[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H2Cl4N2O3/c7-2-1-3(4(13)6(8,9)10)11-5(2)12(14)15/h1,11H
InChIKeyPAWYNDCSAZJVNZ-UHFFFAOYSA-N
MW291.91 g/mol
LogP3.13
Rot. Bonds2

About 2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone

2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone (PubChem CID 99986405) has the molecular formula C6H2Cl4N2O3 and a molecular weight of 291.91 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone
PubChem CID99986405
Molecular FormulaC6H2Cl4N2O3
Molecular Weight291.91 g/mol
Exact Mass289.88
IUPAC Name2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone
SMILESO=C(c1cc(Cl)c([N+](=O)[O-])[nH]1)C(Cl)(Cl)Cl
InChIInChI=1S/C6H2Cl4N2O3/c7-2-1-3(4(13)6(8,9)10)11-5(2)12(14)15/h1,11H
InChIKeyPAWYNDCSAZJVNZ-UHFFFAOYSA-N
XLogP3.13
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.91
LogP ≤ 53.13
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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Related Compounds

2,2,2-trichloro-1-(4-chloro-5-fluoro-1H-pyrrol-2-yl)ethanone
CID 99986401
2,2,2-trichloro-1-(5-nitro-1H-pyrrol-2-yl)ethanone
CID 12066241
2,2,2-trichloro-1-[4-(nitromethyl)-1H-pyrrol-2-yl]ethanone
CID 91303570
1-(4-iodo-5-nitro-1H-pyrrol-2-yl)ethanone
CID 101448626
2,2,2-trichloro-1-(4-nitrophenyl)ethanone
CID 13050118
1-(4,5-dichloro-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314110
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
2-chloro-5-nitrobenzoyl isothiocyanate
CID 15740293
3,5-dinitrobenzoic acid;piperazine
CID 54602431
1-(5-chloro-2,4-dinitrophenyl)-2,2,2-trifluoroethanone
CID 167314064
methyl 6-nitro-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate
CID 134660216
1-(2,3-dichloro-5-nitrophenyl)-2,2,2-trifluoroethanone
CID 167314003

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone (CID 99986405) is 2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone is O=C(c1cc(Cl)c([N+](=O)[O-])[nH]1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone?
The InChIKey is PAWYNDCSAZJVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl4N2O3/c7-2-1-3(4(13)6(8,9)10)11-5(2)12(14)15/h1,11H.
What are the key properties of 2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone?
2,2,2-trichloro-1-(4-chloro-5-nitro-1H-pyrrol-2-yl)ethanone has a molecular weight of 291.91 g/mol, XLogP of 3.13, 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-chloro-5-nitro-1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 99986405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).