propane-1,1,3-tricarbonyl chloride

C6H5Cl3O3 — CID 87502873

IUPACpropane-1,1,3-tricarbonyl chloride
SMILESO=C(Cl)CCC(C(=O)Cl)C(=O)Cl
InChIInChI=1S/C6H5Cl3O3/c7-4(10)2-1-3(5(8)11)6(9)12/h3H,1-2H2
InChIKeyNXDOISJCODNKKE-UHFFFAOYSA-N
MW231.46 g/mol
LogP1.68
Rot. Bonds5

About propane-1,1,3-tricarbonyl chloride

propane-1,1,3-tricarbonyl chloride (PubChem CID 87502873) has the molecular formula C6H5Cl3O3 and a molecular weight of 231.46 g/mol. Its IUPAC name is propane-1,1,3-tricarbonyl chloride.

Molecular Properties

Compound Namepropane-1,1,3-tricarbonyl chloride
PubChem CID87502873
Molecular FormulaC6H5Cl3O3
Molecular Weight231.46 g/mol
Exact Mass229.93
IUPAC Namepropane-1,1,3-tricarbonyl chloride
SMILESO=C(Cl)CCC(C(=O)Cl)C(=O)Cl
InChIInChI=1S/C6H5Cl3O3/c7-4(10)2-1-3(5(8)11)6(9)12/h3H,1-2H2
InChIKeyNXDOISJCODNKKE-UHFFFAOYSA-N
XLogP1.68
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

4-methylheptanoyl chloride
CID 14234515
4-chloro-4-dimethylsilylbutanoyl chloride
CID 154093838
(4S)-4-chloro-5,5-dimethylhexanoyl chloride
CID 34181516
2,4-dinitroheptanedioyl dichloride
CID 57288907
2-methyldecanedioyl dichloride
CID 21217366
(3S)-3-(trifluoromethyl)hexanedioyl dichloride
CID 177307401
5-chlorohexanoyl chloride
CID 71757929
ethyl 5-chloro-2-methyl-5-oxopentanoate
CID 13065957
3-aminopropanoyl chloride
CID 11217318
8-methylhexadecanedioyl dichloride
CID 139686539
4-[(5-chloro-1-cyano-5-oxopentan-2-yl)diazenyl]-5-cyanopentanoyl chloride
CID 54306600
4-ethyltetradecanedioyl dichloride
CID 87116546

Frequently Asked Questions

What is the IUPAC name of propane-1,1,3-tricarbonyl chloride?
The IUPAC name of propane-1,1,3-tricarbonyl chloride (CID 87502873) is propane-1,1,3-tricarbonyl chloride.
What is the SMILES notation for propane-1,1,3-tricarbonyl chloride?
The canonical SMILES for propane-1,1,3-tricarbonyl chloride is O=C(Cl)CCC(C(=O)Cl)C(=O)Cl.
What is the InChIKey of propane-1,1,3-tricarbonyl chloride?
The InChIKey is NXDOISJCODNKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3O3/c7-4(10)2-1-3(5(8)11)6(9)12/h3H,1-2H2.
What are the key properties of propane-1,1,3-tricarbonyl chloride?
propane-1,1,3-tricarbonyl chloride has a molecular weight of 231.46 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,1,3-tricarbonyl chloride is sourced from PubChem (CID 87502873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).