[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene

C13H13Br — CID 126693561

IUPAC[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene
SMILESC/C=C\C=C/C(=C/Br)c1ccccc1
InChIInChI=1S/C13H13Br/c1-2-3-5-10-13(11-14)12-8-6-4-7-9-12/h2-11H,1H3/b3-2-,10-5-,13-11-
InChIKeyPRTUTKPUBRECBU-YRTVCABGSA-N
MW249.15 g/mol
LogP4.55
Rot. Bonds3

About [(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene

[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene (PubChem CID 126693561) has the molecular formula C13H13Br and a molecular weight of 249.15 g/mol. Its IUPAC name is [(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene.

Molecular Properties

Compound Name[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene
PubChem CID126693561
Molecular FormulaC13H13Br
Molecular Weight249.15 g/mol
Exact Mass248.02
IUPAC Name[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene
SMILESC/C=C\C=C/C(=C/Br)c1ccccc1
InChIInChI=1S/C13H13Br/c1-2-3-5-10-13(11-14)12-8-6-4-7-9-12/h2-11H,1H3/b3-2-,10-5-,13-11-
InChIKeyPRTUTKPUBRECBU-YRTVCABGSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene?
The IUPAC name of [(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene (CID 126693561) is [(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene.
What is the SMILES notation for [(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene?
The canonical SMILES for [(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene is C/C=C\C=C/C(=C/Br)c1ccccc1.
What is the InChIKey of [(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene?
The InChIKey is PRTUTKPUBRECBU-YRTVCABGSA-N. The full InChI is InChI=1S/C13H13Br/c1-2-3-5-10-13(11-14)12-8-6-4-7-9-12/h2-11H,1H3/b3-2-,10-5-,13-11-.
What are the key properties of [(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene?
[(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene has a molecular weight of 249.15 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3Z,5Z)-1-bromohepta-1,3,5-trien-2-yl]benzene is sourced from PubChem (CID 126693561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).