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

C11H11Br — CID 137396567

IUPAC1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene
SMILESC=C/C=C(\C)c1cccc(Br)c1
InChIInChI=1S/C11H11Br/c1-3-5-9(2)10-6-4-7-11(12)8-10/h3-8H,1H2,2H3/b9-5+
InChIKeyIGXJGNDWWFZDHH-WEVVVXLNSA-N
MW223.11 g/mol
LogP4.04
Rot. Bonds2

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

1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene (PubChem CID 137396567) has the molecular formula C11H11Br and a molecular weight of 223.11 g/mol. Its IUPAC name is 1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene
PubChem CID137396567
Molecular FormulaC11H11Br
Molecular Weight223.11 g/mol
Exact Mass222.00
IUPAC Name1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene
SMILESC=C/C=C(\C)c1cccc(Br)c1
InChIInChI=1S/C11H11Br/c1-3-5-9(2)10-6-4-7-11(12)8-10/h3-8H,1H2,2H3/b9-5+
InChIKeyIGXJGNDWWFZDHH-WEVVVXLNSA-N
XLogP4.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 54.04
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,4Z)-hexa-2,4-dien-2-yl]benzene
CID 137396566
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
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-3-methylbenzene
CID 144614212
ethenyl acetate;ethenyl 3-bromobenzoate
CID 162047288
N-(4-naphthalen-2-ylphenyl)-3-[(2E)-penta-2,4-dien-2-yl]-N-(4-phenylphenyl)aniline
CID 142474096
1-[[2,3-bis[bis(3-bromophenyl)methylidene]cyclopropylidene]-(3-bromophenyl)methyl]-3-bromobenzene
CID 15456668
3-bromobenzoic acid;ethane
CID 143530590
(3-bromophenyl)-(3-fluorophenyl)methanone
CID 19780750
[(E)-3-(3-bromophenyl)but-2-enyl] methyl carbonate
CID 135376040
(Z)-3-(3-bromophenyl)-N-cyano-N-methylbut-2-enamide
CID 57452364

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene?
The IUPAC name of 1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene (CID 137396567) is 1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene.
What is the SMILES notation for 1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene?
The canonical SMILES for 1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene is C=C/C=C(\C)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene?
The InChIKey is IGXJGNDWWFZDHH-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H11Br/c1-3-5-9(2)10-6-4-7-11(12)8-10/h3-8H,1H2,2H3/b9-5+.
What are the key properties of 1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene?
1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene has a molecular weight of 223.11 g/mol, XLogP of 4.04, 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)-penta-2,4-dien-2-yl]benzene is sourced from PubChem (CID 137396567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).