3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one

C15H16INO — CID 135038308

IUPAC3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one
SMILESCC12C=CC=CN1C(C1=CCCCC1)=C(I)C2=O
InChIInChI=1S/C15H16INO/c1-15-9-5-6-10-17(15)13(12(16)14(15)18)11-7-3-2-4-8-11/h5-7,9-10H,2-4,8H2,1H3
InChIKeyDGKBITJFNQAPGR-UHFFFAOYSA-N
MW353.20 g/mol
LogP3.86
Rot. Bonds1

About 3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one

3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one (PubChem CID 135038308) has the molecular formula C15H16INO and a molecular weight of 353.20 g/mol. Its IUPAC name is 3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one.

Molecular Properties

Compound Name3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one
PubChem CID135038308
Molecular FormulaC15H16INO
Molecular Weight353.20 g/mol
Exact Mass353.03
IUPAC Name3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one
SMILESCC12C=CC=CN1C(C1=CCCCC1)=C(I)C2=O
InChIInChI=1S/C15H16INO/c1-15-9-5-6-10-17(15)13(12(16)14(15)18)11-7-3-2-4-8-11/h5-7,9-10H,2-4,8H2,1H3
InChIKeyDGKBITJFNQAPGR-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.20
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one?
The IUPAC name of 3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one (CID 135038308) is 3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one.
What is the SMILES notation for 3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one?
The canonical SMILES for 3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one is CC12C=CC=CN1C(C1=CCCCC1)=C(I)C2=O.
What is the InChIKey of 3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one?
The InChIKey is DGKBITJFNQAPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16INO/c1-15-9-5-6-10-17(15)13(12(16)14(15)18)11-7-3-2-4-8-11/h5-7,9-10H,2-4,8H2,1H3.
What are the key properties of 3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one?
3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one has a molecular weight of 353.20 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexen-1-yl)-2-iodo-8a-methylindolizin-1-one is sourced from PubChem (CID 135038308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).