1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene

C13H14Br2 — CID 88966479

IUPAC1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene
SMILESC=CC(C/C(Br)=C\C)c1cccc(Br)c1
InChIInChI=1S/C13H14Br2/c1-3-10(8-12(14)4-2)11-6-5-7-13(15)9-11/h3-7,9-10H,1,8H2,2H3/b12-4+
InChIKeyXBKAZCYQIIQASS-UUILKARUSA-N
MW330.06 g/mol
LogP5.41
Rot. Bonds4

About 1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene

1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene (PubChem CID 88966479) has the molecular formula C13H14Br2 and a molecular weight of 330.06 g/mol. Its IUPAC name is 1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene.

Molecular Properties

Compound Name1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene
PubChem CID88966479
Molecular FormulaC13H14Br2
Molecular Weight330.06 g/mol
Exact Mass327.95
IUPAC Name1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene
SMILESC=CC(C/C(Br)=C\C)c1cccc(Br)c1
InChIInChI=1S/C13H14Br2/c1-3-10(8-12(14)4-2)11-6-5-7-13(15)9-11/h3-7,9-10H,1,8H2,2H3/b12-4+
InChIKeyXBKAZCYQIIQASS-UUILKARUSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.06
LogP ≤ 55.41
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

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CID 42611824
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CID 83844088
1-(3-bromophenyl)pent-4-en-1-ol
CID 14665893
1-(3-bromophenyl)-2-ethylbut-3-ene-1-sulfonic acid
CID 88841078
2-(3-bromophenyl)-2-phenylethanol
CID 118542656
1-(3-bromophenyl)-3-methylidenepentan-1-ol
CID 66044340
(1S)-1-(3-bromophenyl)but-3-en-1-amine
CID 50999165
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726
2-amino-1-(3-bromophenyl)butan-1-ol
CID 43566135
methyl (3S)-3-(3-chlorophenyl)pent-4-enoate
CID 102598497
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene?
The IUPAC name of 1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene (CID 88966479) is 1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene.
What is the SMILES notation for 1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene?
The canonical SMILES for 1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene is C=CC(C/C(Br)=C\C)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene?
The InChIKey is XBKAZCYQIIQASS-UUILKARUSA-N. The full InChI is InChI=1S/C13H14Br2/c1-3-10(8-12(14)4-2)11-6-5-7-13(15)9-11/h3-7,9-10H,1,8H2,2H3/b12-4+.
What are the key properties of 1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene?
1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene has a molecular weight of 330.06 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(5E)-5-bromohepta-1,5-dien-3-yl]benzene is sourced from PubChem (CID 88966479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).