2,2,2-trichloro-1-(4-nitrophenyl)ethanone

C8H4Cl3NO3 — CID 13050118

IUPAC2,2,2-trichloro-1-(4-nitrophenyl)ethanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H4Cl3NO3/c9-8(10,11)7(13)5-1-3-6(4-2-5)12(14)15/h1-4H
InChIKeyGKFRYCVVNJVNNF-UHFFFAOYSA-N
MW268.48 g/mol
LogP3.15
Rot. Bonds2

About 2,2,2-trichloro-1-(4-nitrophenyl)ethanone

2,2,2-trichloro-1-(4-nitrophenyl)ethanone (PubChem CID 13050118) has the molecular formula C8H4Cl3NO3 and a molecular weight of 268.48 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(4-nitrophenyl)ethanone
PubChem CID13050118
Molecular FormulaC8H4Cl3NO3
Molecular Weight268.48 g/mol
Exact Mass266.93
IUPAC Name2,2,2-trichloro-1-(4-nitrophenyl)ethanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C8H4Cl3NO3/c9-8(10,11)7(13)5-1-3-6(4-2-5)12(14)15/h1-4H
InChIKeyGKFRYCVVNJVNNF-UHFFFAOYSA-N
XLogP3.15
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.48
LogP ≤ 53.15
H-Bond Donors ≤ 50
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-dichloro-1-(4-nitrophenyl)ethanone
CID 11148999
2-chloro-2-ethylsulfonyl-1-(4-nitrophenyl)propan-1-one
CID 102549766
cesium;hydride;4-nitrobenzoic acid
CID 174438488
4-nitrobenzoic acid;trimethylsilane
CID 175438853
sodium;2-chloroacetate;1,4-dinitrobenzene
CID 88733321
4-nitrobenzoate;vanadium
CID 172712620
4-hydroxybenzoic acid;4-nitrobenzoic acid
CID 174864813
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017
4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide
CID 786413
ethane;1-(4-nitrophenyl)ethanone
CID 172597016
potassium;hydride;4-nitrobenzenecarbothioic S-acid
CID 173400716
(2S)-2-chloro-2-diethoxyphosphoryl-2-fluoro-1-(4-nitrophenyl)ethanone
CID 102443395

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(4-nitrophenyl)ethanone (CID 13050118) is 2,2,2-trichloro-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(4-nitrophenyl)ethanone is O=C(c1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(4-nitrophenyl)ethanone?
The InChIKey is GKFRYCVVNJVNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl3NO3/c9-8(10,11)7(13)5-1-3-6(4-2-5)12(14)15/h1-4H.
What are the key properties of 2,2,2-trichloro-1-(4-nitrophenyl)ethanone?
2,2,2-trichloro-1-(4-nitrophenyl)ethanone has a molecular weight of 268.48 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 13050118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).