2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene

C13H13Br — CID 162512288

IUPAC2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene
SMILESC=CCc1c(C=C)ccc(C=C)c1Br
InChIInChI=1S/C13H13Br/c1-4-7-12-10(5-2)8-9-11(6-3)13(12)14/h4-6,8-9H,1-3,7H2
InChIKeyUUSQNMTZWBWGFB-UHFFFAOYSA-N
MW249.15 g/mol
LogP4.46
Rot. Bonds4

About 2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene

2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene (PubChem CID 162512288) has the molecular formula C13H13Br and a molecular weight of 249.15 g/mol. Its IUPAC name is 2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene.

Molecular Properties

Compound Name2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene
PubChem CID162512288
Molecular FormulaC13H13Br
Molecular Weight249.15 g/mol
Exact Mass248.02
IUPAC Name2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene
SMILESC=CCc1c(C=C)ccc(C=C)c1Br
InChIInChI=1S/C13H13Br/c1-4-7-12-10(5-2)8-9-11(6-3)13(12)14/h4-6,8-9H,1-3,7H2
InChIKeyUUSQNMTZWBWGFB-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene?
The IUPAC name of 2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene (CID 162512288) is 2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene.
What is the SMILES notation for 2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene?
The canonical SMILES for 2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene is C=CCc1c(C=C)ccc(C=C)c1Br.
What is the InChIKey of 2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene?
The InChIKey is UUSQNMTZWBWGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br/c1-4-7-12-10(5-2)8-9-11(6-3)13(12)14/h4-6,8-9H,1-3,7H2.
What are the key properties of 2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene?
2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene has a molecular weight of 249.15 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,4-bis(ethenyl)-3-prop-2-enylbenzene is sourced from PubChem (CID 162512288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).