1-bromo-2-but-3-enylbenzene

C10H11Br — CID 3485712

IUPAC1-bromo-2-but-3-enylbenzene
SMILESC=CCCc1ccccc1Br
InChIInChI=1S/C10H11Br/c1-2-3-6-9-7-4-5-8-10(9)11/h2,4-5,7-8H,1,3,6H2
InChIKeyYYTVAFQKTIHSHB-UHFFFAOYSA-N
MW211.10 g/mol
LogP3.57
Rot. Bonds3

About 1-bromo-2-but-3-enylbenzene

1-bromo-2-but-3-enylbenzene (PubChem CID 3485712) has the molecular formula C10H11Br and a molecular weight of 211.10 g/mol. Its IUPAC name is 1-bromo-2-but-3-enylbenzene.

Molecular Properties

Compound Name1-bromo-2-but-3-enylbenzene
PubChem CID3485712
Molecular FormulaC10H11Br
Molecular Weight211.10 g/mol
Exact Mass210.00
IUPAC Name1-bromo-2-but-3-enylbenzene
SMILESC=CCCc1ccccc1Br
InChIInChI=1S/C10H11Br/c1-2-3-6-9-7-4-5-8-10(9)11/h2,4-5,7-8H,1,3,6H2
InChIKeyYYTVAFQKTIHSHB-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.10
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-but-3-enylbenzene?
The IUPAC name of 1-bromo-2-but-3-enylbenzene (CID 3485712) is 1-bromo-2-but-3-enylbenzene.
What is the SMILES notation for 1-bromo-2-but-3-enylbenzene?
The canonical SMILES for 1-bromo-2-but-3-enylbenzene is C=CCCc1ccccc1Br.
What is the InChIKey of 1-bromo-2-but-3-enylbenzene?
The InChIKey is YYTVAFQKTIHSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Br/c1-2-3-6-9-7-4-5-8-10(9)11/h2,4-5,7-8H,1,3,6H2.
What are the key properties of 1-bromo-2-but-3-enylbenzene?
1-bromo-2-but-3-enylbenzene has a molecular weight of 211.10 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-but-3-enylbenzene is sourced from PubChem (CID 3485712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).