1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene

C13H13Br — CID 144639814

IUPAC1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
SMILESC=C/C=C\C(=C/C)c1ccc(Br)cc1
InChIInChI=1S/C13H13Br/c1-3-5-6-11(4-2)12-7-9-13(14)10-8-12/h3-10H,1H2,2H3/b6-5-,11-4+
InChIKeyOLDDFXZUTNHYIN-VWXLBWAMSA-N
MW249.15 g/mol
LogP4.59
Rot. Bonds3

About 1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene

1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene (PubChem CID 144639814) has the molecular formula C13H13Br and a molecular weight of 249.15 g/mol. Its IUPAC name is 1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
PubChem CID144639814
Molecular FormulaC13H13Br
Molecular Weight249.15 g/mol
Exact Mass248.02
IUPAC Name1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
SMILESC=C/C=C\C(=C/C)c1ccc(Br)cc1
InChIInChI=1S/C13H13Br/c1-3-5-6-11(4-2)12-7-9-13(14)10-8-12/h3-10H,1H2,2H3/b6-5-,11-4+
InChIKeyOLDDFXZUTNHYIN-VWXLBWAMSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]aniline
CID 142183430
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
1-ethyl-4-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]benzene
CID 142394610
ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]pyridine
CID 143793777
2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylpyridine
CID 145357948
(2E,4Z)-3-(4-methylphenyl)hepta-2,4,6-trien-1-ol
CID 143644627
4-(4-bromophenyl)-6-[(2E,4Z)-hepta-2,4,6-trien-3-yl]dibenzofuran
CID 121449415
4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1H-pyrazole
CID 166164658
1-bromo-4-[(3Z)-penta-1,3-dien-2-yl]benzene
CID 144724093
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-5-phenylbenzene
CID 143388590
1-bromo-4-but-2-en-2-ylbenzene
CID 72775371
ethane;3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzoic acid;methoxyethene
CID 143785797

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene?
The IUPAC name of 1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene (CID 144639814) is 1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene.
What is the SMILES notation for 1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene?
The canonical SMILES for 1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene is C=C/C=C\C(=C/C)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene?
The InChIKey is OLDDFXZUTNHYIN-VWXLBWAMSA-N. The full InChI is InChI=1S/C13H13Br/c1-3-5-6-11(4-2)12-7-9-13(14)10-8-12/h3-10H,1H2,2H3/b6-5-,11-4+.
What are the key properties of 1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene?
1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene has a molecular weight of 249.15 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene is sourced from PubChem (CID 144639814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).