1-methylethane-1,1,2-tricarbonyl chloride

C6H5Cl3O3 — CID 140524572

IUPAC1-methylethane-1,1,2-tricarbonyl chloride
SMILESCC(CC(=O)Cl)(C(=O)Cl)C(=O)Cl
InChIInChI=1S/C6H5Cl3O3/c1-6(4(8)11,5(9)12)2-3(7)10/h2H2,1H3
InChIKeySOQBBSLFCOGYHH-UHFFFAOYSA-N
MW231.46 g/mol
LogP1.68
Rot. Bonds4

About 1-methylethane-1,1,2-tricarbonyl chloride

1-methylethane-1,1,2-tricarbonyl chloride (PubChem CID 140524572) has the molecular formula C6H5Cl3O3 and a molecular weight of 231.46 g/mol. Its IUPAC name is 1-methylethane-1,1,2-tricarbonyl chloride.

Molecular Properties

Compound Name1-methylethane-1,1,2-tricarbonyl chloride
PubChem CID140524572
Molecular FormulaC6H5Cl3O3
Molecular Weight231.46 g/mol
Exact Mass229.93
IUPAC Name1-methylethane-1,1,2-tricarbonyl chloride
SMILESCC(CC(=O)Cl)(C(=O)Cl)C(=O)Cl
InChIInChI=1S/C6H5Cl3O3/c1-6(4(8)11,5(9)12)2-3(7)10/h2H2,1H3
InChIKeySOQBBSLFCOGYHH-UHFFFAOYSA-N
XLogP1.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.46
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-chloro-3-methylbutanoyl chloride
CID 11344131
2-fluoro-2-methylbutanedioyl dichloride
CID 19349889
2-(3-chloropropyl)-2-methylpropanedioyl dichloride
CID 131888524
3-amino-3-methylpentanoyl chloride;hydrochloride
CID 18372009
3-formamido-3-methylpentanoyl chloride
CID 90950159
potassium;3,3-dimethylhexanoyl chloride;hydroxide
CID 143631773
2-chloro-2-propylpentanoyl chloride
CID 14643541
4,4,4-trideuterio-3,3-bis(trideuteriomethyl)butanoyl chloride
CID 169438694
6-bromo-3,3,5,5-tetramethylhexanoyl chloride
CID 87329367
3,3-dimethyloctanoyl chloride
CID 56622990
(2S)-2-azido-2-methylbutanoyl chloride
CID 130927067
2-(2-ethylhexyl)-2-methylpropanedioyl dichloride
CID 59838559

Frequently Asked Questions

What is the IUPAC name of 1-methylethane-1,1,2-tricarbonyl chloride?
The IUPAC name of 1-methylethane-1,1,2-tricarbonyl chloride (CID 140524572) is 1-methylethane-1,1,2-tricarbonyl chloride.
What is the SMILES notation for 1-methylethane-1,1,2-tricarbonyl chloride?
The canonical SMILES for 1-methylethane-1,1,2-tricarbonyl chloride is CC(CC(=O)Cl)(C(=O)Cl)C(=O)Cl.
What is the InChIKey of 1-methylethane-1,1,2-tricarbonyl chloride?
The InChIKey is SOQBBSLFCOGYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3O3/c1-6(4(8)11,5(9)12)2-3(7)10/h2H2,1H3.
What are the key properties of 1-methylethane-1,1,2-tricarbonyl chloride?
1-methylethane-1,1,2-tricarbonyl chloride has a molecular weight of 231.46 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylethane-1,1,2-tricarbonyl chloride is sourced from PubChem (CID 140524572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).