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

C12H11Br — CID 139252123

IUPAC[(E)-6-bromohex-3-en-1-yn-3-yl]benzene
SMILESC#C/C(=C\CCBr)c1ccccc1
InChIInChI=1S/C12H11Br/c1-2-11(9-6-10-13)12-7-4-3-5-8-12/h1,3-5,7-9H,6,10H2/b11-9+
InChIKeyJSTUIUAYCUEOPH-PKNBQFBNSA-N
MW235.12 g/mol
LogP3.49
Rot. Bonds3

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

[(E)-6-bromohex-3-en-1-yn-3-yl]benzene (PubChem CID 139252123) has the molecular formula C12H11Br and a molecular weight of 235.12 g/mol. Its IUPAC name is [(E)-6-bromohex-3-en-1-yn-3-yl]benzene.

Molecular Properties

Compound Name[(E)-6-bromohex-3-en-1-yn-3-yl]benzene
PubChem CID139252123
Molecular FormulaC12H11Br
Molecular Weight235.12 g/mol
Exact Mass234.00
IUPAC Name[(E)-6-bromohex-3-en-1-yn-3-yl]benzene
SMILESC#C/C(=C\CCBr)c1ccccc1
InChIInChI=1S/C12H11Br/c1-2-11(9-6-10-13)12-7-4-3-5-8-12/h1,3-5,7-9H,6,10H2/b11-9+
InChIKeyJSTUIUAYCUEOPH-PKNBQFBNSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 53.49
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

hex-3-en-1-yn-3-ylbenzene
CID 144766057
(4-bromo-1-phenylbut-1-enyl)benzene
CID 10401774
[(Z)-5-bromo-1-phenylpent-2-en-2-yl]benzene
CID 19703232
1-(4-bromo-1-phenylbut-1-enyl)-4-fluorobenzene
CID 57258475
6-iodohexa-3,5-dien-1-yn-3-ylbenzene
CID 71377976
[(1E,3Z)-4-phenylhexa-1,3-dien-5-ynyl]benzene
CID 100974511
(Z)-2-phenylhex-2-enenitrile
CID 5463415
2-[(E)-2-phenylbut-1-en-3-ynyl]-1,3-dioxolane
CID 135023229
1-(5-bromopent-2-en-2-yl)-2-chlorobenzene
CID 79018892
[(Z)-4-bromohex-3-en-5-ynyl]benzene
CID 101059609
[(Z)-4-bromobut-2-en-2-yl]benzene
CID 68809722
(3-bromo-1-iodoprop-1-enyl)benzene
CID 54133042

Frequently Asked Questions

What is the IUPAC name of [(E)-6-bromohex-3-en-1-yn-3-yl]benzene?
The IUPAC name of [(E)-6-bromohex-3-en-1-yn-3-yl]benzene (CID 139252123) is [(E)-6-bromohex-3-en-1-yn-3-yl]benzene.
What is the SMILES notation for [(E)-6-bromohex-3-en-1-yn-3-yl]benzene?
The canonical SMILES for [(E)-6-bromohex-3-en-1-yn-3-yl]benzene is C#C/C(=C\CCBr)c1ccccc1.
What is the InChIKey of [(E)-6-bromohex-3-en-1-yn-3-yl]benzene?
The InChIKey is JSTUIUAYCUEOPH-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H11Br/c1-2-11(9-6-10-13)12-7-4-3-5-8-12/h1,3-5,7-9H,6,10H2/b11-9+.
What are the key properties of [(E)-6-bromohex-3-en-1-yn-3-yl]benzene?
[(E)-6-bromohex-3-en-1-yn-3-yl]benzene has a molecular weight of 235.12 g/mol, XLogP of 3.49, 3 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-yn-3-yl]benzene is sourced from PubChem (CID 139252123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).