1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene

C12H13Br — CID 101128597

IUPAC1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene
SMILESC=CCC/C=C/c1ccc(Br)cc1
InChIInChI=1S/C12H13Br/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h2,5-10H,1,3-4H2/b6-5+
InChIKeyBTKSQUYHXZSWAX-AATRIKPKSA-N
MW237.14 g/mol
LogP4.43
Rot. Bonds4

About 1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene

1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene (PubChem CID 101128597) has the molecular formula C12H13Br and a molecular weight of 237.14 g/mol. Its IUPAC name is 1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene
PubChem CID101128597
Molecular FormulaC12H13Br
Molecular Weight237.14 g/mol
Exact Mass236.02
IUPAC Name1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene
SMILESC=CCC/C=C/c1ccc(Br)cc1
InChIInChI=1S/C12H13Br/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h2,5-10H,1,3-4H2/b6-5+
InChIKeyBTKSQUYHXZSWAX-AATRIKPKSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[(E)-4-chlorobut-1-enyl]benzene
CID 82085965
(E)-5-(4-bromophenyl)pent-4-en-1-ol
CID 125476548
(Z)-3-(4-bromophenyl)prop-2-en-1-amine
CID 124584834
1-bromo-4-[(E)-dec-1-enyl]benzene
CID 102523301
(E)-6-(4-bromophenyl)hex-5-enoic acid
CID 14939379
1-chloro-4-[6-(4-chlorophenyl)hexa-1,5-dienyl]benzene
CID 141391243
1-bromo-4-[6-(4-bromophenyl)hexa-1,3,5-trienyl]benzene
CID 85439739
1-ethenyl-4-(4-pent-1-enylphenyl)benzene
CID 139623401
(E)-5-(4-bromophenyl)pent-4-en-2-one
CID 131239748
1-bromo-4-ethenylbenzene;ethane
CID 144688744
(5E)-deca-1,5,9-triene
CID 5362636
N-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-[(1E)-hexa-1,5-dienyl]aniline
CID 167232097

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene?
The IUPAC name of 1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene (CID 101128597) is 1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene.
What is the SMILES notation for 1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene?
The canonical SMILES for 1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene is C=CCC/C=C/c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene?
The InChIKey is BTKSQUYHXZSWAX-AATRIKPKSA-N. The full InChI is InChI=1S/C12H13Br/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h2,5-10H,1,3-4H2/b6-5+.
What are the key properties of 1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene?
1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene has a molecular weight of 237.14 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(1E)-hexa-1,5-dienyl]benzene is sourced from PubChem (CID 101128597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).