1-bromo-2-pent-4-enylbenzene

C11H13Br — CID 18786487

IUPAC1-bromo-2-pent-4-enylbenzene
SMILESC=CCCCc1ccccc1Br
InChIInChI=1S/C11H13Br/c1-2-3-4-7-10-8-5-6-9-11(10)12/h2,5-6,8-9H,1,3-4,7H2
InChIKeyFULQQCDDNIHZAS-UHFFFAOYSA-N
MW225.13 g/mol
LogP3.96
Rot. Bonds4

About 1-bromo-2-pent-4-enylbenzene

1-bromo-2-pent-4-enylbenzene (PubChem CID 18786487) has the molecular formula C11H13Br and a molecular weight of 225.13 g/mol. Its IUPAC name is 1-bromo-2-pent-4-enylbenzene.

Molecular Properties

Compound Name1-bromo-2-pent-4-enylbenzene
PubChem CID18786487
Molecular FormulaC11H13Br
Molecular Weight225.13 g/mol
Exact Mass224.02
IUPAC Name1-bromo-2-pent-4-enylbenzene
SMILESC=CCCCc1ccccc1Br
InChIInChI=1S/C11H13Br/c1-2-3-4-7-10-8-5-6-9-11(10)12/h2,5-6,8-9H,1,3-4,7H2
InChIKeyFULQQCDDNIHZAS-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-pent-4-enylbenzene?
The IUPAC name of 1-bromo-2-pent-4-enylbenzene (CID 18786487) is 1-bromo-2-pent-4-enylbenzene.
What is the SMILES notation for 1-bromo-2-pent-4-enylbenzene?
The canonical SMILES for 1-bromo-2-pent-4-enylbenzene is C=CCCCc1ccccc1Br.
What is the InChIKey of 1-bromo-2-pent-4-enylbenzene?
The InChIKey is FULQQCDDNIHZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br/c1-2-3-4-7-10-8-5-6-9-11(10)12/h2,5-6,8-9H,1,3-4,7H2.
What are the key properties of 1-bromo-2-pent-4-enylbenzene?
1-bromo-2-pent-4-enylbenzene has a molecular weight of 225.13 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-pent-4-enylbenzene is sourced from PubChem (CID 18786487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).