1-bromo-4-ethenylbenzene;prop-2-enylbenzene

C17H17Br — CID 162084429

IUPAC1-bromo-4-ethenylbenzene;prop-2-enylbenzene
SMILESC=CCc1ccccc1.C=Cc1ccc(Br)cc1
InChIInChI=1S/C9H10.C8H7Br/c1-2-6-9-7-4-3-5-8-9;1-2-7-3-5-8(9)6-4-7/h2-5,7-8H,1,6H2;2-6H,1H2
InChIKeyZCTRRQVIZKHEES-UHFFFAOYSA-N
MW301.23 g/mol
LogP5.51
Rot. Bonds3

About 1-bromo-4-ethenylbenzene;prop-2-enylbenzene

1-bromo-4-ethenylbenzene;prop-2-enylbenzene (PubChem CID 162084429) has the molecular formula C17H17Br and a molecular weight of 301.23 g/mol. Its IUPAC name is 1-bromo-4-ethenylbenzene;prop-2-enylbenzene.

Molecular Properties

Compound Name1-bromo-4-ethenylbenzene;prop-2-enylbenzene
PubChem CID162084429
Molecular FormulaC17H17Br
Molecular Weight301.23 g/mol
Exact Mass300.05
IUPAC Name1-bromo-4-ethenylbenzene;prop-2-enylbenzene
SMILESC=CCc1ccccc1.C=Cc1ccc(Br)cc1
InChIInChI=1S/C9H10.C8H7Br/c1-2-6-9-7-4-3-5-8-9;1-2-7-3-5-8(9)6-4-7/h2-5,7-8H,1,6H2;2-6H,1H2
InChIKeyZCTRRQVIZKHEES-UHFFFAOYSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.23
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enylbenzene;styrene;hydrochloride
CID 174946140
prop-2-enylbenzene
CID 159998516
phosphane;prop-2-enylbenzene
CID 87328808
prop-2-enylbenzene;dihydrochloride
CID 174768742
CID 173215164
CID 173215164
1-bromo-4-ethenylbenzene;ethane
CID 144688744
prop-2-enylbenzene;silicic acid;sulfane
CID 174871791
prop-2-enylbenzene;sulfur trioxide
CID 175109242
2-methylprop-1-ene;prop-2-enylbenzene
CID 142174904
chloromethylbenzene;prop-2-enylbenzene
CID 174528909
ethane;ethenylcyclohexane;prop-2-enylbenzene;styrene
CID 164544485
pentane;prop-2-enylbenzene
CID 90884247

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-ethenylbenzene;prop-2-enylbenzene?
The IUPAC name of 1-bromo-4-ethenylbenzene;prop-2-enylbenzene (CID 162084429) is 1-bromo-4-ethenylbenzene;prop-2-enylbenzene.
What is the SMILES notation for 1-bromo-4-ethenylbenzene;prop-2-enylbenzene?
The canonical SMILES for 1-bromo-4-ethenylbenzene;prop-2-enylbenzene is C=CCc1ccccc1.C=Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-ethenylbenzene;prop-2-enylbenzene?
The InChIKey is ZCTRRQVIZKHEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C8H7Br/c1-2-6-9-7-4-3-5-8-9;1-2-7-3-5-8(9)6-4-7/h2-5,7-8H,1,6H2;2-6H,1H2.
What are the key properties of 1-bromo-4-ethenylbenzene;prop-2-enylbenzene?
1-bromo-4-ethenylbenzene;prop-2-enylbenzene has a molecular weight of 301.23 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-ethenylbenzene;prop-2-enylbenzene is sourced from PubChem (CID 162084429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).