1-iodo-4-pent-2-enylbenzene

C11H13I — CID 141141997

IUPAC1-iodo-4-pent-2-enylbenzene
SMILESCCC=CCc1ccc(I)cc1
InChIInChI=1S/C11H13I/c1-2-3-4-5-10-6-8-11(12)9-7-10/h3-4,6-9H,2,5H2,1H3
InChIKeyKLIZLSFDXWBZMD-UHFFFAOYSA-N
MW272.13 g/mol
LogP3.80
Rot. Bonds3

About 1-iodo-4-pent-2-enylbenzene

1-iodo-4-pent-2-enylbenzene (PubChem CID 141141997) has the molecular formula C11H13I and a molecular weight of 272.13 g/mol. Its IUPAC name is 1-iodo-4-pent-2-enylbenzene.

Molecular Properties

Compound Name1-iodo-4-pent-2-enylbenzene
PubChem CID141141997
Molecular FormulaC11H13I
Molecular Weight272.13 g/mol
Exact Mass272.01
IUPAC Name1-iodo-4-pent-2-enylbenzene
SMILESCCC=CCc1ccc(I)cc1
InChIInChI=1S/C11H13I/c1-2-3-4-5-10-6-8-11(12)9-7-10/h3-4,6-9H,2,5H2,1H3
InChIKeyKLIZLSFDXWBZMD-UHFFFAOYSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.13
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-pent-2-enylbenzene?
The IUPAC name of 1-iodo-4-pent-2-enylbenzene (CID 141141997) is 1-iodo-4-pent-2-enylbenzene.
What is the SMILES notation for 1-iodo-4-pent-2-enylbenzene?
The canonical SMILES for 1-iodo-4-pent-2-enylbenzene is CCC=CCc1ccc(I)cc1.
What is the InChIKey of 1-iodo-4-pent-2-enylbenzene?
The InChIKey is KLIZLSFDXWBZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13I/c1-2-3-4-5-10-6-8-11(12)9-7-10/h3-4,6-9H,2,5H2,1H3.
What are the key properties of 1-iodo-4-pent-2-enylbenzene?
1-iodo-4-pent-2-enylbenzene has a molecular weight of 272.13 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-pent-2-enylbenzene is sourced from PubChem (CID 141141997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).