3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane

C7H12IN — CID 167502434

IUPAC3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane
SMILESCC1C2CC1CN(I)C2
InChIInChI=1S/C7H12IN/c1-5-6-2-7(5)4-9(8)3-6/h5-7H,2-4H2,1H3
InChIKeyJHTXXHAKXDVHEI-UHFFFAOYSA-N
MW237.08 g/mol
LogP1.92
Rot. Bonds

About 3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane

3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane (PubChem CID 167502434) has the molecular formula C7H12IN and a molecular weight of 237.08 g/mol. Its IUPAC name is 3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane
PubChem CID167502434
Molecular FormulaC7H12IN
Molecular Weight237.08 g/mol
Exact Mass237.00
IUPAC Name3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane
SMILESCC1C2CC1CN(I)C2
InChIInChI=1S/C7H12IN/c1-5-6-2-7(5)4-9(8)3-6/h5-7H,2-4H2,1H3
InChIKeyJHTXXHAKXDVHEI-UHFFFAOYSA-N
XLogP1.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 51.92
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

(1S,4R)-5-methylbicyclo[2.1.1]hexane
CID 154518789
(2S,6R)-1,4-diiodo-2,6-dimethylpiperazine
CID 160927554
ethane;6-methyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.1]heptane
CID 171824253
2-iodo-1,3,3a,4,5,6,7,8,9,9a-decahydrocycloocta[c]pyrrole
CID 170152209
1-iodo-2-methylaziridine
CID 139722499
6-methyl-3-[(1-methylpiperidin-4-yl)methyl]-3-azabicyclo[3.1.1]heptane
CID 176984978
(1R,3R,4S)-2,3-dimethylbicyclo[2.2.1]heptane
CID 163414856
(1R,3S,4S)-2,3-dimethylbicyclo[2.2.1]heptane
CID 91107187
acetylene;(1S,5R)-3,6-dimethylbicyclo[3.1.1]heptane;ethane
CID 143170013
ethene;6-methyl-3-azabicyclo[3.1.1]heptane
CID 164585324
8-methyl-3-azabicyclo[3.2.1]octan-3-amine
CID 135226676
ethane;2-methyladamantane
CID 90765849

Frequently Asked Questions

What is the IUPAC name of 3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane (CID 167502434) is 3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane is CC1C2CC1CN(I)C2.
What is the InChIKey of 3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane?
The InChIKey is JHTXXHAKXDVHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12IN/c1-5-6-2-7(5)4-9(8)3-6/h5-7H,2-4H2,1H3.
What are the key properties of 3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane?
3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane has a molecular weight of 237.08 g/mol, XLogP of 1.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-6-methyl-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 167502434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).