[(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate

C9H10INO2 — CID 126710964

IUPAC[(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate
SMILESO=C(I)OC/C=C/C1=CNCC=C1
InChIInChI=1S/C9H10INO2/c10-9(12)13-6-2-4-8-3-1-5-11-7-8/h1-4,7,11H,5-6H2/b4-2+
InChIKeyPCSIUHRCTXBOIT-DUXPYHPUSA-N
MW291.09 g/mol
LogP2.16
Rot. Bonds3

About [(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate

[(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate (PubChem CID 126710964) has the molecular formula C9H10INO2 and a molecular weight of 291.09 g/mol. Its IUPAC name is [(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate.

Molecular Properties

Compound Name[(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate
PubChem CID126710964
Molecular FormulaC9H10INO2
Molecular Weight291.09 g/mol
Exact Mass290.98
IUPAC Name[(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate
SMILESO=C(I)OC/C=C/C1=CNCC=C1
InChIInChI=1S/C9H10INO2/c10-9(12)13-6-2-4-8-3-1-5-11-7-8/h1-4,7,11H,5-6H2/b4-2+
InChIKeyPCSIUHRCTXBOIT-DUXPYHPUSA-N
XLogP2.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate 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 [(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate?
The IUPAC name of [(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate (CID 126710964) is [(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate.
What is the SMILES notation for [(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate?
The canonical SMILES for [(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate is O=C(I)OC/C=C/C1=CNCC=C1.
What is the InChIKey of [(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate?
The InChIKey is PCSIUHRCTXBOIT-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H10INO2/c10-9(12)13-6-2-4-8-3-1-5-11-7-8/h1-4,7,11H,5-6H2/b4-2+.
What are the key properties of [(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate?
[(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate has a molecular weight of 291.09 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(1,2-dihydropyridin-5-yl)prop-2-enyl] carboniodidate is sourced from PubChem (CID 126710964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).