[(E)-6-bromohex-3-en-1-ynyl]benzene

C12H11Br — CID 131234021

IUPAC[(E)-6-bromohex-3-en-1-ynyl]benzene
SMILESBrCC/C=C/C#Cc1ccccc1
InChIInChI=1S/C12H11Br/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h1-3,5-6,9-10H,7,11H2/b2-1+
InChIKeyQNBVPVSJMFHDDN-OWOJBTEDSA-N
MW235.12 g/mol
LogP3.38
Rot. Bonds2

About [(E)-6-bromohex-3-en-1-ynyl]benzene

[(E)-6-bromohex-3-en-1-ynyl]benzene (PubChem CID 131234021) has the molecular formula C12H11Br and a molecular weight of 235.12 g/mol. Its IUPAC name is [(E)-6-bromohex-3-en-1-ynyl]benzene.

Molecular Properties

Compound Name[(E)-6-bromohex-3-en-1-ynyl]benzene
PubChem CID131234021
Molecular FormulaC12H11Br
Molecular Weight235.12 g/mol
Exact Mass234.00
IUPAC Name[(E)-6-bromohex-3-en-1-ynyl]benzene
SMILESBrCC/C=C/C#Cc1ccccc1
InChIInChI=1S/C12H11Br/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h1-3,5-6,9-10H,7,11H2/b2-1+
InChIKeyQNBVPVSJMFHDDN-OWOJBTEDSA-N
XLogP3.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-phenylhex-3-en-5-yn-1-ol
CID 131872035
trimethyl-[(Z)-5-phenylpent-2-en-4-ynyl]silane
CID 11356347
(Z)-11-phenylundec-8-en-10-yn-2-one
CID 25186776
[(Z)-4-chlorobut-3-en-1-ynyl]benzene
CID 11126589
(E)-5-phenylpent-2-en-4-ynenitrile
CID 102085204
1,3-bis[(E)-oct-3-en-1-ynyl]benzene
CID 102148905
trimethyl-[(Z)-4-phenylbut-1-en-3-ynyl]silane
CID 101156945
1,4-bis(4-phenylbut-3-en-1-ynyl)benzene
CID 71446163
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
1-methoxy-4-[(E)-5-phenylpent-3-en-1-ynyl]benzene
CID 102111194
1-methoxy-4-[(Z)-5-phenoxypent-3-en-1-ynyl]benzene
CID 102460200
[(E)-dodec-3-en-1,5-diynyl]benzene
CID 11322329

Frequently Asked Questions

What is the IUPAC name of [(E)-6-bromohex-3-en-1-ynyl]benzene?
The IUPAC name of [(E)-6-bromohex-3-en-1-ynyl]benzene (CID 131234021) is [(E)-6-bromohex-3-en-1-ynyl]benzene.
What is the SMILES notation for [(E)-6-bromohex-3-en-1-ynyl]benzene?
The canonical SMILES for [(E)-6-bromohex-3-en-1-ynyl]benzene is BrCC/C=C/C#Cc1ccccc1.
What is the InChIKey of [(E)-6-bromohex-3-en-1-ynyl]benzene?
The InChIKey is QNBVPVSJMFHDDN-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H11Br/c13-11-7-2-1-4-8-12-9-5-3-6-10-12/h1-3,5-6,9-10H,7,11H2/b2-1+.
What are the key properties of [(E)-6-bromohex-3-en-1-ynyl]benzene?
[(E)-6-bromohex-3-en-1-ynyl]benzene has a molecular weight of 235.12 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-bromohex-3-en-1-ynyl]benzene is sourced from PubChem (CID 131234021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).