3-iodo-2-azabicyclo[2.2.1]heptane

C6H10IN — CID 118266995

IUPAC3-iodo-2-azabicyclo[2.2.1]heptane
SMILESIC1NC2CCC1C2
InChIInChI=1S/C6H10IN/c7-6-4-1-2-5(3-4)8-6/h4-6,8H,1-3H2
InChIKeyMCCZRTLHBLARNQ-UHFFFAOYSA-N
MW223.06 g/mol
LogP1.52
Rot. Bonds

About 3-iodo-2-azabicyclo[2.2.1]heptane

3-iodo-2-azabicyclo[2.2.1]heptane (PubChem CID 118266995) has the molecular formula C6H10IN and a molecular weight of 223.06 g/mol. Its IUPAC name is 3-iodo-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-iodo-2-azabicyclo[2.2.1]heptane
PubChem CID118266995
Molecular FormulaC6H10IN
Molecular Weight223.06 g/mol
Exact Mass222.99
IUPAC Name3-iodo-2-azabicyclo[2.2.1]heptane
SMILESIC1NC2CCC1C2
InChIInChI=1S/C6H10IN/c7-6-4-1-2-5(3-4)8-6/h4-6,8H,1-3H2
InChIKeyMCCZRTLHBLARNQ-UHFFFAOYSA-N
XLogP1.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.06
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-iodo-2-azabicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclopropyl-8-azabicyclo[3.2.1]octane
CID 105429641
3-methyl-2-azabicyclo[2.2.1]heptane
CID 20805027
31,32,33,34,35,36-hexazaheptacyclo[26.2.1.13,6.18,11.113,16.118,21.123,26]hexatriacontane
CID 90736283
[(3R)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 59093609
[(3S)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 58365095
(1S,3R,4R)-2-azabicyclo[2.2.1]heptane-3-carbonyl chloride
CID 57358634
(1R,3S,4S)-3-ethynyl-2-azabicyclo[2.2.1]heptane
CID 146082403
12-azatricyclo[11.10.2.12,11]hexacosane
CID 139505149
3-phenyl-2-azabicyclo[2.2.1]heptane
CID 84766510
(1R,5R)-8-azabicyclo[3.2.1]octan-3-amine
CID 98048984
2-(8-azabicyclo[3.2.1]octan-3-yl)ethanamine
CID 79614840
2-(4-nitrocyclohexyl)-7-azabicyclo[2.2.1]heptane
CID 90974583

Frequently Asked Questions

What is the IUPAC name of 3-iodo-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 3-iodo-2-azabicyclo[2.2.1]heptane (CID 118266995) is 3-iodo-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 3-iodo-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 3-iodo-2-azabicyclo[2.2.1]heptane is IC1NC2CCC1C2.
What is the InChIKey of 3-iodo-2-azabicyclo[2.2.1]heptane?
The InChIKey is MCCZRTLHBLARNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10IN/c7-6-4-1-2-5(3-4)8-6/h4-6,8H,1-3H2.
What are the key properties of 3-iodo-2-azabicyclo[2.2.1]heptane?
3-iodo-2-azabicyclo[2.2.1]heptane has a molecular weight of 223.06 g/mol, XLogP of 1.52, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 118266995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).