1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene

C12H13Br — CID 137396566

IUPAC1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene
SMILESC/C=C\C=C(/C)c1cccc(Br)c1
InChIInChI=1S/C12H13Br/c1-3-4-6-10(2)11-7-5-8-12(13)9-11/h3-9H,1-2H3/b4-3-,10-6+
InChIKeyRJHPWNDMUAKVPI-GEEJUIKGSA-N
MW237.14 g/mol
LogP4.43
Rot. Bonds2

About 1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene

1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene (PubChem CID 137396566) has the molecular formula C12H13Br and a molecular weight of 237.14 g/mol. Its IUPAC name is 1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene
PubChem CID137396566
Molecular FormulaC12H13Br
Molecular Weight237.14 g/mol
Exact Mass236.02
IUPAC Name1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene
SMILESC/C=C\C=C(/C)c1cccc(Br)c1
InChIInChI=1S/C12H13Br/c1-3-4-6-10(2)11-7-5-8-12(13)9-11/h3-9H,1-2H3/b4-3-,10-6+
InChIKeyRJHPWNDMUAKVPI-GEEJUIKGSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene
CID 137396567
3-(3-bromophenyl)but-2-en-1-ol
CID 67536690
1-bromo-3-(4-methoxybut-2-en-2-yl)benzene
CID 67539212
1-bromo-3-(3-fluoroprop-1-en-2-yl)benzene
CID 138039782
but-2-enoyl 3-bromobenzoate
CID 91080550
N-[(2Z,4E)-1-(3-bromoanilino)-1-oxohexa-2,4-dien-2-yl]benzamide
CID 2251866
1-[[2,3-bis[bis(3-bromophenyl)methylidene]cyclopropylidene]-(3-bromophenyl)methyl]-3-bromobenzene
CID 15456668
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene
CID 144614212
3-bromobenzoic acid;ethane
CID 143530590
[(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate
CID 135376040
(Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide
CID 57452364
2-(3-bromophenyl)-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-1-ol
CID 54451259

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene?
The IUPAC name of 1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene (CID 137396566) is 1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene.
What is the SMILES notation for 1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene?
The canonical SMILES for 1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene is C/C=C\C=C(/C)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene?
The InChIKey is RJHPWNDMUAKVPI-GEEJUIKGSA-N. The full InChI is InChI=1S/C12H13Br/c1-3-4-6-10(2)11-7-5-8-12(13)9-11/h3-9H,1-2H3/b4-3-,10-6+.
What are the key properties of 1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene?
1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene has a molecular weight of 237.14 g/mol, XLogP of 4.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(2E,4Z)-hexa-2,4-dien-2-yl]benzene is sourced from PubChem (CID 137396566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).