(1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane

C7H12IN — CID 166840052

IUPAC(1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane
SMILESCCC1[C@@H]2C[C@@H]2CN1I
InChIInChI=1S/C7H12IN/c1-2-7-6-3-5(6)4-9(7)8/h5-7H,2-4H2,1H3/t5-,6-,7?/m1/s1
InChIKeyYEEYRBVONKGEFT-CQMSUOBXSA-N
MW237.08 g/mol
LogP2.07
Rot. Bonds1

About (1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane

(1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane (PubChem CID 166840052) has the molecular formula C7H12IN and a molecular weight of 237.08 g/mol. Its IUPAC name is (1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane
PubChem CID166840052
Molecular FormulaC7H12IN
Molecular Weight237.08 g/mol
Exact Mass237.00
IUPAC Name(1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane
SMILESCCC1[C@@H]2C[C@@H]2CN1I
InChIInChI=1S/C7H12IN/c1-2-7-6-3-5(6)4-9(7)8/h5-7H,2-4H2,1H3/t5-,6-,7?/m1/s1
InChIKeyYEEYRBVONKGEFT-CQMSUOBXSA-N
XLogP2.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.08
LogP ≤ 52.07
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

(3-iodo-3-azabicyclo[3.1.0]hexan-2-yl)methanol
CID 130255729
(3aS,7aR)-1-ethyl-2-iodo-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 166840055
(1S,2R,5R)-2-ethyl-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 126658236
(1S,2S)-2-(methoxymethyl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 164921904
2-ethyl-1-azabicyclo[1.1.0]butane
CID 147893042
3-ethyl-2-methyl-2-azabicyclo[2.1.0]pentane
CID 123611758
(1S,2S,5R,6R)-2-ethyl-3-methyl-3-azabicyclo[3.2.0]heptan-6-amine
CID 118346540
1-iodo-2-methylaziridine
CID 139722499
(3-benzyl-3-azabicyclo[3.1.0]hexan-2-yl)methanol;ethanol
CID 67789671
2-iodo-5-methoxy-2-azabicyclo[2.1.1]hexane
CID 167275781
18-ethyl-19-methyl-19-azabicyclo[15.3.0]icosane
CID 174195083
(2R)-3-ethyl-2-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane
CID 162615953

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane (CID 166840052) is (1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane is CCC1[C@@H]2C[C@@H]2CN1I.
What is the InChIKey of (1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane?
The InChIKey is YEEYRBVONKGEFT-CQMSUOBXSA-N. The full InChI is InChI=1S/C7H12IN/c1-2-7-6-3-5(6)4-9(7)8/h5-7H,2-4H2,1H3/t5-,6-,7?/m1/s1.
What are the key properties of (1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane?
(1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane has a molecular weight of 237.08 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2-ethyl-3-iodo-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 166840052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).