3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one

C15H11Br3O — CID 54251810

IUPAC3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Br)C1=CC=CC(Br)C1Br
InChIInChI=1S/C15H11Br3O/c16-12-6-2-1-4-10(12)8-9-14(19)11-5-3-7-13(17)15(11)18/h1-9,13,15H
InChIKeyQXHPWZUVLJJSCM-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.05
Rot. Bonds3

About 3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one

3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one (PubChem CID 54251810) has the molecular formula C15H11Br3O and a molecular weight of 446.96 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one
PubChem CID54251810
Molecular FormulaC15H11Br3O
Molecular Weight446.96 g/mol
Exact Mass443.84
IUPAC Name3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one
SMILESO=C(C=Cc1ccccc1Br)C1=CC=CC(Br)C1Br
InChIInChI=1S/C15H11Br3O/c16-12-6-2-1-4-10(12)8-9-14(19)11-5-3-7-13(17)15(11)18/h1-9,13,15H
InChIKeyQXHPWZUVLJJSCM-UHFFFAOYSA-N
XLogP5.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one?
The IUPAC name of 3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one (CID 54251810) is 3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one?
The canonical SMILES for 3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one is O=C(C=Cc1ccccc1Br)C1=CC=CC(Br)C1Br.
What is the InChIKey of 3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one?
The InChIKey is QXHPWZUVLJJSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br3O/c16-12-6-2-1-4-10(12)8-9-14(19)11-5-3-7-13(17)15(11)18/h1-9,13,15H.
What are the key properties of 3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one?
3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one has a molecular weight of 446.96 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-(5,6-dibromocyclohexa-1,3-dien-1-yl)prop-2-en-1-one is sourced from PubChem (CID 54251810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).