(2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane

C7H12IN — CID 163810866

IUPAC(2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane
SMILESC[C@H]1NCC(I)[C@@H]2CC21
InChIInChI=1S/C7H12IN/c1-4-5-2-6(5)7(8)3-9-4/h4-7,9H,2-3H2,1H3/t4-,5?,6-,7?/m1/s1
InChIKeyNNCOUBIVQVAMLU-QGYVGHBZSA-N
MW237.08 g/mol
LogP1.42
Rot. Bonds

About (2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane

(2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane (PubChem CID 163810866) has the molecular formula C7H12IN and a molecular weight of 237.08 g/mol. Its IUPAC name is (2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane
PubChem CID163810866
Molecular FormulaC7H12IN
Molecular Weight237.08 g/mol
Exact Mass237.00
IUPAC Name(2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane
SMILESC[C@H]1NCC(I)[C@@H]2CC21
InChIInChI=1S/C7H12IN/c1-4-5-2-6(5)7(8)3-9-4/h4-7,9H,2-3H2,1H3/t4-,5?,6-,7?/m1/s1
InChIKeyNNCOUBIVQVAMLU-QGYVGHBZSA-N
XLogP1.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 51.42
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'}

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Related Compounds

(1R,4S,7aS)-4-iodo-1-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 174033779
(3R)-2,3-dimethylazetidine
CID 154523082
3-iodo-2-methylpyrrolidine
CID 118329704
(2R,3R)-3-fluoro-2-methylazetidine
CID 135396219
(2S,3S,4S)-2-ethyl-4-iodo-3-methylpyrrolidine
CID 134386968
(2S)-2-iodoaziridine
CID 89376361
(2R,3S)-2-methylazetidin-3-ol;hydrochloride
CID 134691791
4-iodo-5-methyl-1,3-diazinane
CID 155155495
2-methyl-3-azabicyclo[3.2.1]octane
CID 20522177
3-(5-methyl-4-propan-2-ylpyrrolidin-3-yl)piperidine
CID 138554774
2,3-dimethylbicyclo[2.1.0]pentane
CID 91187762
(3R)-4-hydroxy-5-methylpyrrolidine-3-carboxylic acid
CID 18660153

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane?
The IUPAC name of (2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane (CID 163810866) is (2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane.
What is the SMILES notation for (2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane?
The canonical SMILES for (2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane is C[C@H]1NCC(I)[C@@H]2CC21.
What is the InChIKey of (2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane?
The InChIKey is NNCOUBIVQVAMLU-QGYVGHBZSA-N. The full InChI is InChI=1S/C7H12IN/c1-4-5-2-6(5)7(8)3-9-4/h4-7,9H,2-3H2,1H3/t4-,5?,6-,7?/m1/s1.
What are the key properties of (2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane?
(2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane has a molecular weight of 237.08 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-5-iodo-2-methyl-3-azabicyclo[4.1.0]heptane is sourced from PubChem (CID 163810866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).