(2,4,6-tribromophenyl) propanoate

C9H7Br3O2 — CID 3018659

IUPAC(2,4,6-tribromophenyl) propanoate
SMILESCCC(=O)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C9H7Br3O2/c1-2-8(13)14-9-6(11)3-5(10)4-7(9)12/h3-4H,2H2,1H3
InChIKeyAYPLUWLTDGVVIR-UHFFFAOYSA-N
MW386.87 g/mol
LogP4.29
Rot. Bonds2

About (2,4,6-tribromophenyl) propanoate

(2,4,6-tribromophenyl) propanoate (PubChem CID 3018659) has the molecular formula C9H7Br3O2 and a molecular weight of 386.87 g/mol. Its IUPAC name is (2,4,6-tribromophenyl) propanoate.

Molecular Properties

Compound Name(2,4,6-tribromophenyl) propanoate
PubChem CID3018659
Molecular FormulaC9H7Br3O2
Molecular Weight386.87 g/mol
Exact Mass383.80
IUPAC Name(2,4,6-tribromophenyl) propanoate
SMILESCCC(=O)Oc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C9H7Br3O2/c1-2-8(13)14-9-6(11)3-5(10)4-7(9)12/h3-4H,2H2,1H3
InChIKeyAYPLUWLTDGVVIR-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.87
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,4-dibromo-6-(2-nitroethenyl)phenyl] propanoate
CID 3987245
(2,4,6-tribromophenyl) 3,5-dibromobenzoate
CID 19911714
(2,4,6-tribromophenyl) 2,2-dichloroacetate
CID 14365696
[2,6-dibromo-4-[9-(3,5-dibromo-4-propanoyloxyphenyl)fluoren-9-yl]phenyl] propanoate
CID 141256278
(2,4-dibromo-6-chlorophenyl) pentanoate
CID 90878938
[3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate
CID 90950258
methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate
CID 174815587
(4,5-dibromothiophen-2-yl) propanoate
CID 175508507
1,3,5-tribromo-2-[1-(2,4,6-tribromophenoxy)ethenoxy]benzene
CID 138377093
(4-bromo-3-hydroxyphenyl) propanoate
CID 101452598
methyl 3-(2,4,6-tribromophenoxy)propanoate
CID 29005554
methyl 4-(2,4,6-tribromophenoxy)butanoate
CID 43378196

Frequently Asked Questions

What is the IUPAC name of (2,4,6-tribromophenyl) propanoate?
The IUPAC name of (2,4,6-tribromophenyl) propanoate (CID 3018659) is (2,4,6-tribromophenyl) propanoate.
What is the SMILES notation for (2,4,6-tribromophenyl) propanoate?
The canonical SMILES for (2,4,6-tribromophenyl) propanoate is CCC(=O)Oc1c(Br)cc(Br)cc1Br.
What is the InChIKey of (2,4,6-tribromophenyl) propanoate?
The InChIKey is AYPLUWLTDGVVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br3O2/c1-2-8(13)14-9-6(11)3-5(10)4-7(9)12/h3-4H,2H2,1H3.
What are the key properties of (2,4,6-tribromophenyl) propanoate?
(2,4,6-tribromophenyl) propanoate has a molecular weight of 386.87 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-tribromophenyl) propanoate is sourced from PubChem (CID 3018659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).