bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide

C9H11IO — CID 174444580

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide
SMILESCCC=O.I.c1cc2ccc1-2
InChIInChI=1S/C6H4.C3H6O.HI/c1-2-6-4-3-5(1)6;1-2-3-4;/h1-4H;3H,2H2,1H3;1H
InChIKeyBLIRRXXVNTWPKH-UHFFFAOYSA-N
MW262.09 g/mol
LogP2.88
Rot. Bonds1

About bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide

bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide (PubChem CID 174444580) has the molecular formula C9H11IO and a molecular weight of 262.09 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide
PubChem CID174444580
Molecular FormulaC9H11IO
Molecular Weight262.09 g/mol
Exact Mass261.99
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide
SMILESCCC=O.I.c1cc2ccc1-2
InChIInChI=1S/C6H4.C3H6O.HI/c1-2-6-4-3-5(1)6;1-2-3-4;/h1-4H;3H,2H2,1H3;1H
InChIKeyBLIRRXXVNTWPKH-UHFFFAOYSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.09
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide (CID 174444580) is bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide is CCC=O.I.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide?
The InChIKey is BLIRRXXVNTWPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C3H6O.HI/c1-2-6-4-3-5(1)6;1-2-3-4;/h1-4H;3H,2H2,1H3;1H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide?
bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide has a molecular weight of 262.09 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide is sourced from PubChem (CID 174444580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).