5-ethenyl-6-iodo-1,3-benzodioxole

C9H7IO2 — CID 57443645

IUPAC5-ethenyl-6-iodo-1,3-benzodioxole
SMILESC=Cc1cc2c(cc1I)OCO2
InChIInChI=1S/C9H7IO2/c1-2-6-3-8-9(4-7(6)10)12-5-11-8/h2-4H,1,5H2
InChIKeySMDLHKCBUMLQQS-UHFFFAOYSA-N
MW274.06 g/mol
LogP2.66
Rot. Bonds1

About 5-ethenyl-6-iodo-1,3-benzodioxole

5-ethenyl-6-iodo-1,3-benzodioxole (PubChem CID 57443645) has the molecular formula C9H7IO2 and a molecular weight of 274.06 g/mol. Its IUPAC name is 5-ethenyl-6-iodo-1,3-benzodioxole.

Molecular Properties

Compound Name5-ethenyl-6-iodo-1,3-benzodioxole
PubChem CID57443645
Molecular FormulaC9H7IO2
Molecular Weight274.06 g/mol
Exact Mass273.95
IUPAC Name5-ethenyl-6-iodo-1,3-benzodioxole
SMILESC=Cc1cc2c(cc1I)OCO2
InChIInChI=1S/C9H7IO2/c1-2-6-3-8-9(4-7(6)10)12-5-11-8/h2-4H,1,5H2
InChIKeySMDLHKCBUMLQQS-UHFFFAOYSA-N
XLogP2.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-ethenyl-1,3-benzodioxole-5-carbaldehyde
CID 11159619
5-iodo-6-[(Z)-2-[4-[(Z)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]phenyl]ethenyl]-1,3-benzodioxole
CID 101198729
5-ethenyl-6-methoxy-1,3-benzodioxole
CID 102182518
5-chloro-6-iodo-1,3-benzodioxole
CID 57443616
6-iodo-1,3-benzodioxol-5-ol
CID 11173090
2-[(E)-2-(6-iodo-1,3-benzodioxol-5-yl)ethenyl]pyridine
CID 12026563
5-(1,3-dioxolan-2-yl)-6-iodo-1,3-benzodioxole
CID 10336114
5-bromo-6-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 166445962
4-ethenyl-6-ethyl-1,3-benzodioxole
CID 89425863
5-ethenyl-6-(3-methylsulfonylphenyl)-1,3-benzodioxole
CID 172909303
6-fluoro-1,3-benzodioxole-5-carbaldehyde
CID 14384443
(1S)-1-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
CID 11651236

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-6-iodo-1,3-benzodioxole?
The IUPAC name of 5-ethenyl-6-iodo-1,3-benzodioxole (CID 57443645) is 5-ethenyl-6-iodo-1,3-benzodioxole.
What is the SMILES notation for 5-ethenyl-6-iodo-1,3-benzodioxole?
The canonical SMILES for 5-ethenyl-6-iodo-1,3-benzodioxole is C=Cc1cc2c(cc1I)OCO2.
What is the InChIKey of 5-ethenyl-6-iodo-1,3-benzodioxole?
The InChIKey is SMDLHKCBUMLQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7IO2/c1-2-6-3-8-9(4-7(6)10)12-5-11-8/h2-4H,1,5H2.
What are the key properties of 5-ethenyl-6-iodo-1,3-benzodioxole?
5-ethenyl-6-iodo-1,3-benzodioxole has a molecular weight of 274.06 g/mol, XLogP of 2.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-6-iodo-1,3-benzodioxole is sourced from PubChem (CID 57443645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).