1-(4-bromobut-1-enyl)-3-ethenylbenzene

C12H13Br — CID 170497014

IUPAC1-(4-bromobut-1-enyl)-3-ethenylbenzene
SMILESC=Cc1cccc(C=CCCBr)c1
InChIInChI=1S/C12H13Br/c1-2-11-7-5-8-12(10-11)6-3-4-9-13/h2-3,5-8,10H,1,4,9H2
InChIKeyMJXZHZWPHGEDOI-UHFFFAOYSA-N
MW237.14 g/mol
LogP4.13
Rot. Bonds4

About 1-(4-bromobut-1-enyl)-3-ethenylbenzene

1-(4-bromobut-1-enyl)-3-ethenylbenzene (PubChem CID 170497014) has the molecular formula C12H13Br and a molecular weight of 237.14 g/mol. Its IUPAC name is 1-(4-bromobut-1-enyl)-3-ethenylbenzene.

Molecular Properties

Compound Name1-(4-bromobut-1-enyl)-3-ethenylbenzene
PubChem CID170497014
Molecular FormulaC12H13Br
Molecular Weight237.14 g/mol
Exact Mass236.02
IUPAC Name1-(4-bromobut-1-enyl)-3-ethenylbenzene
SMILESC=Cc1cccc(C=CCCBr)c1
InChIInChI=1S/C12H13Br/c1-2-11-7-5-8-12(10-11)6-3-4-9-13/h2-3,5-8,10H,1,4,9H2
InChIKeyMJXZHZWPHGEDOI-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromobut-1-enyl)benzenethiol
CID 170496900
1-(4-bromobut-1-enyl)-3-tert-butylbenzene
CID 170497666
3-(3-ethenylphenyl)-N-methylprop-2-en-1-amine
CID 169473165
1-(4-bromobut-1-enyl)-3-(trifluoromethyl)benzene
CID 79016492
1,3-bis(ethenyl)benzene;platinum;hexahydrochloride
CID 175502891
1-[3-(4-bromobut-1-enyl)phenyl]propan-1-one
CID 170497739
1,2-bis(ethenyl)benzene;6-bromohex-1-enylbenzene
CID 162211606
5-(4-bromobut-1-enyl)-2-methylaniline
CID 170497179
3-(3-bromoprop-1-enyl)benzaldehyde
CID 169475107
ethane;(E,2R)-6-(3-methylphenyl)hex-5-en-2-ol
CID 143867256
4-(4-bromobut-1-enyl)-2-chloro-1-fluorobenzene
CID 170497026
1-(4-bromobut-1-enyl)-4-(bromomethyl)benzene
CID 170498464

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobut-1-enyl)-3-ethenylbenzene?
The IUPAC name of 1-(4-bromobut-1-enyl)-3-ethenylbenzene (CID 170497014) is 1-(4-bromobut-1-enyl)-3-ethenylbenzene.
What is the SMILES notation for 1-(4-bromobut-1-enyl)-3-ethenylbenzene?
The canonical SMILES for 1-(4-bromobut-1-enyl)-3-ethenylbenzene is C=Cc1cccc(C=CCCBr)c1.
What is the InChIKey of 1-(4-bromobut-1-enyl)-3-ethenylbenzene?
The InChIKey is MJXZHZWPHGEDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br/c1-2-11-7-5-8-12(10-11)6-3-4-9-13/h2-3,5-8,10H,1,4,9H2.
What are the key properties of 1-(4-bromobut-1-enyl)-3-ethenylbenzene?
1-(4-bromobut-1-enyl)-3-ethenylbenzene has a molecular weight of 237.14 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobut-1-enyl)-3-ethenylbenzene is sourced from PubChem (CID 170497014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).