8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine

C13H20IN — CID 76721655

IUPAC8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine
SMILESCCC(I)=CC12CCCN1CC(C)=C2C
InChIInChI=1S/C13H20IN/c1-4-12(14)8-13-6-5-7-15(13)9-10(2)11(13)3/h8H,4-7,9H2,1-3H3
InChIKeyQJCGBYUVSSJDJB-UHFFFAOYSA-N
MW317.21 g/mol
LogP3.90
Rot. Bonds2

About 8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine

8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine (PubChem CID 76721655) has the molecular formula C13H20IN and a molecular weight of 317.21 g/mol. Its IUPAC name is 8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine.

Molecular Properties

Compound Name8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine
PubChem CID76721655
Molecular FormulaC13H20IN
Molecular Weight317.21 g/mol
Exact Mass317.06
IUPAC Name8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine
SMILESCCC(I)=CC12CCCN1CC(C)=C2C
InChIInChI=1S/C13H20IN/c1-4-12(14)8-13-6-5-7-15(13)9-10(2)11(13)3/h8H,4-7,9H2,1-3H3
InChIKeyQJCGBYUVSSJDJB-UHFFFAOYSA-N
XLogP3.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine?
The IUPAC name of 8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine (CID 76721655) is 8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine.
What is the SMILES notation for 8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine?
The canonical SMILES for 8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine is CCC(I)=CC12CCCN1CC(C)=C2C.
What is the InChIKey of 8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine?
The InChIKey is QJCGBYUVSSJDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20IN/c1-4-12(14)8-13-6-5-7-15(13)9-10(2)11(13)3/h8H,4-7,9H2,1-3H3.
What are the key properties of 8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine?
8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine has a molecular weight of 317.21 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-iodobut-1-enyl)-6,7-dimethyl-1,2,3,5-tetrahydropyrrolizine is sourced from PubChem (CID 76721655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).