2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane

C16H28IN — CID 170151734

IUPAC2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane
SMILESIN1CC2CCCCCC3CCCCCCC1C32
InChIInChI=1S/C16H28IN/c17-18-12-14-10-6-3-5-9-13-8-4-1-2-7-11-15(18)16(13)14/h13-16H,1-12H2
InChIKeyCAOQGIWZPXYHSG-UHFFFAOYSA-N
MW361.31 g/mol
LogP5.19
Rot. Bonds

About 2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane

2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane (PubChem CID 170151734) has the molecular formula C16H28IN and a molecular weight of 361.31 g/mol. Its IUPAC name is 2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane.

Molecular Properties

Compound Name2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane
PubChem CID170151734
Molecular FormulaC16H28IN
Molecular Weight361.31 g/mol
Exact Mass361.13
IUPAC Name2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane
SMILESIN1CC2CCCCCC3CCCCCCC1C32
InChIInChI=1S/C16H28IN/c17-18-12-14-10-6-3-5-9-13-8-4-1-2-7-11-15(18)16(13)14/h13-16H,1-12H2
InChIKeyCAOQGIWZPXYHSG-UHFFFAOYSA-N
XLogP5.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 55.19
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

2-iodo-1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrole
CID 170152209
12-iodo-12-azatricyclo[11.8.0.02,11]henicosane
CID 134476762
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
cyclohexylcycloheptane
CID 524589
cyclononylcycloicosane
CID 123187062
8-(1-iodoethyl)-8-azabicyclo[5.2.0]nonane
CID 166695983
(3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 166840055
2-methyl-2-azatricyclo[11.7.0.03,9]icosane
CID 155380713
(1R,5S)-6-iodo-3,6-diazabicyclo[3.2.0]heptane
CID 143887791
8-propan-2-yl-8-azabicyclo[5.2.0]nonane
CID 166687611
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-methylcycloheptan-1-amine
CID 113335649
azane;cyclohexylcyclohexane
CID 66583255

Frequently Asked Questions

What is the IUPAC name of 2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane?
The IUPAC name of 2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane (CID 170151734) is 2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane.
What is the SMILES notation for 2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane?
The canonical SMILES for 2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane is IN1CC2CCCCCC3CCCCCCC1C32.
What is the InChIKey of 2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane?
The InChIKey is CAOQGIWZPXYHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28IN/c17-18-12-14-10-6-3-5-9-13-8-4-1-2-7-11-15(18)16(13)14/h13-16H,1-12H2.
What are the key properties of 2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane?
2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane has a molecular weight of 361.31 g/mol, XLogP of 5.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2-azatricyclo[8.6.1.04,17]heptadecane is sourced from PubChem (CID 170151734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).