bicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine

C13H18IN — CID 20517477

IUPACbicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine
SMILESIN1CCCCC1.c1ccc2c(c1)CC2
InChIInChI=1S/C8H8.C5H10IN/c1-2-4-8-6-5-7(8)3-1;6-7-4-2-1-3-5-7/h1-4H,5-6H2;1-5H2
InChIKeyZTKRANZUJFFABL-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.61
Rot. Bonds

About bicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine

bicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine (PubChem CID 20517477) has the molecular formula C13H18IN and a molecular weight of 315.20 g/mol. Its IUPAC name is bicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine.

Molecular Properties

Compound Namebicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine
PubChem CID20517477
Molecular FormulaC13H18IN
Molecular Weight315.20 g/mol
Exact Mass315.05
IUPAC Namebicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine
SMILESIN1CCCCC1.c1ccc2c(c1)CC2
InChIInChI=1S/C8H8.C5H10IN/c1-2-4-8-6-5-7(8)3-1;6-7-4-2-1-3-5-7/h1-4H,5-6H2;1-5H2
InChIKeyZTKRANZUJFFABL-UHFFFAOYSA-N
XLogP3.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Piperidine, 1-(2-phenylethyl)-
CID 9513
1,1-Dimethyl-4-phenylpiperidin-1-ium iodide
CID 202330
1-Methyl-4-(2'-methylphenyl)-1,2,3,6-tetrahydropyridine
CID 91767
Piperidine, 1-(5-phenylpentyl)-
CID 10331473
4-Phenyl-1-propylpiperidine
CID 203697
(S)-3-Phenyl-1-propyl-piperidine
CID 10330528
1-(3-Phenylpropyl)piperidine
CID 11171707
1-(3-Phenylbutyl)piperidine
CID 11218224
[4-(3,4-Dihydro-naphthalen-1-yl)-butyl]-dipropyl-amine
CID 10589235
1-[4-(3,4-Dihydro-naphthalen-1-yl)-butyl]-piperidine
CID 10730713
3-Methyl-1-phenethyl-piperidine
CID 10241987
1-Methyl-4-(1-phenyl-ethylidene)-piperidine
CID 10631921

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine?
The IUPAC name of bicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine (CID 20517477) is bicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine.
What is the SMILES notation for bicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine?
The canonical SMILES for bicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine is IN1CCCCC1.c1ccc2c(c1)CC2.
What is the InChIKey of bicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine?
The InChIKey is ZTKRANZUJFFABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.C5H10IN/c1-2-4-8-6-5-7(8)3-1;6-7-4-2-1-3-5-7/h1-4H,5-6H2;1-5H2.
What are the key properties of bicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine?
bicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine has a molecular weight of 315.20 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.2.0]octa-1,3,5-triene;1-iodopiperidine is sourced from PubChem (CID 20517477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).