propane-1,1,1-tricarbonyl bromide

C6H5Br3O3 — CID 88505667

IUPACpropane-1,1,1-tricarbonyl bromide
SMILESCCC(C(=O)Br)(C(=O)Br)C(=O)Br
InChIInChI=1S/C6H5Br3O3/c1-2-6(3(7)10,4(8)11)5(9)12/h2H2,1H3
InChIKeyPAYQSWHUWLENNR-UHFFFAOYSA-N
MW364.82 g/mol
LogP2.15
Rot. Bonds4

About propane-1,1,1-tricarbonyl bromide

propane-1,1,1-tricarbonyl bromide (PubChem CID 88505667) has the molecular formula C6H5Br3O3 and a molecular weight of 364.82 g/mol. Its IUPAC name is propane-1,1,1-tricarbonyl bromide.

Molecular Properties

Compound Namepropane-1,1,1-tricarbonyl bromide
PubChem CID88505667
Molecular FormulaC6H5Br3O3
Molecular Weight364.82 g/mol
Exact Mass361.78
IUPAC Namepropane-1,1,1-tricarbonyl bromide
SMILESCCC(C(=O)Br)(C(=O)Br)C(=O)Br
InChIInChI=1S/C6H5Br3O3/c1-2-6(3(7)10,4(8)11)5(9)12/h2H2,1H3
InChIKeyPAYQSWHUWLENNR-UHFFFAOYSA-N
XLogP2.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.82
LogP ≤ 52.15
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

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CID 175438827
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1,1,3-tribromo-3-methylpentan-2-one
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2-bromo-2-methylpropanoyl bromide;hydrobromide
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CID 88952438
CID 88952438
(2R)-3-bromo-2-hydroxy-2-methylpropanoyl bromide
CID 175967963
CID 161277125
CID 161277125
carbamic acid;formaldehyde;propane-1,1,1-triol
CID 173133385
2-[(E)-2-acetyloxybutan-2-yldiazenyl]butan-2-yl acetate
CID 6436690
3,3,5,5-tetramethylheptan-4-one
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2,2,3,3-tetraethylbutanedioic acid
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Frequently Asked Questions

What is the IUPAC name of propane-1,1,1-tricarbonyl bromide?
The IUPAC name of propane-1,1,1-tricarbonyl bromide (CID 88505667) is propane-1,1,1-tricarbonyl bromide.
What is the SMILES notation for propane-1,1,1-tricarbonyl bromide?
The canonical SMILES for propane-1,1,1-tricarbonyl bromide is CCC(C(=O)Br)(C(=O)Br)C(=O)Br.
What is the InChIKey of propane-1,1,1-tricarbonyl bromide?
The InChIKey is PAYQSWHUWLENNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br3O3/c1-2-6(3(7)10,4(8)11)5(9)12/h2H2,1H3.
What are the key properties of propane-1,1,1-tricarbonyl bromide?
propane-1,1,1-tricarbonyl bromide has a molecular weight of 364.82 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,1,1-tricarbonyl bromide is sourced from PubChem (CID 88505667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).