8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one

C13H13ClINO — CID 107608009

IUPAC8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1ccc(I)cc1Cl
InChIInChI=1S/C13H13ClINO/c14-12-5-8(15)1-4-13(12)16-9-2-3-10(16)7-11(17)6-9/h1,4-5,9-10H,2-3,6-7H2
InChIKeyIOROPMREWLSTFO-UHFFFAOYSA-N
MW361.61 g/mol
LogP3.64
Rot. Bonds1

About 8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one

8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 107608009) has the molecular formula C13H13ClINO and a molecular weight of 361.61 g/mol. Its IUPAC name is 8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID107608009
Molecular FormulaC13H13ClINO
Molecular Weight361.61 g/mol
Exact Mass360.97
IUPAC Name8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1ccc(I)cc1Cl
InChIInChI=1S/C13H13ClINO/c14-12-5-8(15)1-4-13(12)16-9-2-3-10(16)7-11(17)6-9/h1,4-5,9-10H,2-3,6-7H2
InChIKeyIOROPMREWLSTFO-UHFFFAOYSA-N
XLogP3.64
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.61
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one (CID 107608009) is 8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2c1ccc(I)cc1Cl.
What is the InChIKey of 8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is IOROPMREWLSTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClINO/c14-12-5-8(15)1-4-13(12)16-9-2-3-10(16)7-11(17)6-9/h1,4-5,9-10H,2-3,6-7H2.
What are the key properties of 8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one?
8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 361.61 g/mol, XLogP of 3.64, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 107608009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).