1-iodo-2-prop-1-enylbenzene

C9H9I — CID 54281188

IUPAC1-iodo-2-prop-1-enylbenzene
SMILESCC=Cc1ccccc1I
InChIInChI=1S/C9H9I/c1-2-5-8-6-3-4-7-9(8)10/h2-7H,1H3
InChIKeyOXKFWPPHXWNDOW-UHFFFAOYSA-N
MW244.08 g/mol
LogP3.32
Rot. Bonds1

About 1-iodo-2-prop-1-enylbenzene

1-iodo-2-prop-1-enylbenzene (PubChem CID 54281188) has the molecular formula C9H9I and a molecular weight of 244.08 g/mol. Its IUPAC name is 1-iodo-2-prop-1-enylbenzene.

Molecular Properties

Compound Name1-iodo-2-prop-1-enylbenzene
PubChem CID54281188
Molecular FormulaC9H9I
Molecular Weight244.08 g/mol
Exact Mass243.97
IUPAC Name1-iodo-2-prop-1-enylbenzene
SMILESCC=Cc1ccccc1I
InChIInChI=1S/C9H9I/c1-2-5-8-6-3-4-7-9(8)10/h2-7H,1H3
InChIKeyOXKFWPPHXWNDOW-UHFFFAOYSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-2-prop-1-enylbenzene?
The IUPAC name of 1-iodo-2-prop-1-enylbenzene (CID 54281188) is 1-iodo-2-prop-1-enylbenzene.
What is the SMILES notation for 1-iodo-2-prop-1-enylbenzene?
The canonical SMILES for 1-iodo-2-prop-1-enylbenzene is CC=Cc1ccccc1I.
What is the InChIKey of 1-iodo-2-prop-1-enylbenzene?
The InChIKey is OXKFWPPHXWNDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9I/c1-2-5-8-6-3-4-7-9(8)10/h2-7H,1H3.
What are the key properties of 1-iodo-2-prop-1-enylbenzene?
1-iodo-2-prop-1-enylbenzene has a molecular weight of 244.08 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2-prop-1-enylbenzene is sourced from PubChem (CID 54281188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).