(2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane

C10H16IN — CID 15907576

IUPAC(2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CI
InChIInChI=1S/C10H16IN/c1-2-8-7-12-4-3-9(8)5-10(12)6-11/h2,8-10H,1,3-7H2/t8-,9-,10+/m0/s1
InChIKeyHGRLDLDJCNTNPZ-LPEHRKFASA-N
MW277.15 g/mol
LogP2.32
Rot. Bonds2

About (2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane

(2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane (PubChem CID 15907576) has the molecular formula C10H16IN and a molecular weight of 277.15 g/mol. Its IUPAC name is (2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane
PubChem CID15907576
Molecular FormulaC10H16IN
Molecular Weight277.15 g/mol
Exact Mass277.03
IUPAC Name(2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2CI
InChIInChI=1S/C10H16IN/c1-2-8-7-12-4-3-9(8)5-10(12)6-11/h2,8-10H,1,3-7H2/t8-,9-,10+/m0/s1
InChIKeyHGRLDLDJCNTNPZ-LPEHRKFASA-N
XLogP2.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 71311191
[(2S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 90474504
2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]acetonitrile
CID 15907587
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]methanesulfonamide
CID 73149153
(2S,4S,5R)-5-ethyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane
CID 101047368
2-[2-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 73149452
N-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]benzenesulfonamide
CID 73149157
1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-N-[(4-fluorophenyl)methyl]methanamine
CID 11943530
(2R,4S,5R)-5-ethenyl-2-[(4-methylphenyl)sulfonylmethyl]-1-azabicyclo[2.2.2]octane
CID 15907589
N-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-4-methylbenzamide
CID 11943041
5-[[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 11943388
N-(1-benzofuran-2-ylmethyl)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 45360421

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane (CID 15907576) is (2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane is C=C[C@H]1CN2CC[C@H]1C[C@@H]2CI.
What is the InChIKey of (2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane?
The InChIKey is HGRLDLDJCNTNPZ-LPEHRKFASA-N. The full InChI is InChI=1S/C10H16IN/c1-2-8-7-12-4-3-9(8)5-10(12)6-11/h2,8-10H,1,3-7H2/t8-,9-,10+/m0/s1.
What are the key properties of (2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane?
(2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane has a molecular weight of 277.15 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-ethenyl-2-(iodomethyl)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 15907576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).