(1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane

C6H9Cl2N — CID 58605767

IUPAC(1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane
SMILESC[C@H]1NC[C@H]2[C@@H]1C2(Cl)Cl
InChIInChI=1S/C6H9Cl2N/c1-3-5-4(2-9-3)6(5,7)8/h3-5,9H,2H2,1H3/t3-,4+,5-/m1/s1
InChIKeyVXRWZQNTBDYFNF-MROZADKFSA-N
MW166.05 g/mol
LogP1.40
Rot. Bonds

About (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane

(1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 58605767) has the molecular formula C6H9Cl2N and a molecular weight of 166.05 g/mol. Its IUPAC name is (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID58605767
Molecular FormulaC6H9Cl2N
Molecular Weight166.05 g/mol
Exact Mass165.01
IUPAC Name(1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane
SMILESC[C@H]1NC[C@H]2[C@@H]1C2(Cl)Cl
InChIInChI=1S/C6H9Cl2N/c1-3-5-4(2-9-3)6(5,7)8/h3-5,9H,2H2,1H3/t3-,4+,5-/m1/s1
InChIKeyVXRWZQNTBDYFNF-MROZADKFSA-N
XLogP1.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.05
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(3R)-2,3-dimethylazetidine
CID 154523082
(2R,3S)-2-methylazetidin-3-ol;hydrochloride
CID 134691791
(2R,3R)-3-fluoro-2-methylazetidine
CID 135396219
(2R,3R,4S,5S)-2-methylpiperidine-3,4,5-triol
CID 10888061
3-(chloromethyl)-2-methylazetidine
CID 178088265
(2S,3R,4S,5S)-2-methylpiperidine-3,4,5-triol
CID 55300795
(1S,2S,4R,5S,7R,9S)-3,3,6,6,10,10-hexachlorotetracyclo[7.1.0.02,4.05,7]decane
CID 11945003
sodium (1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-sulfonate
CID 169053030
tert-butyl (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1S,2S,5R)-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxylic acid;molecular hydrogen;2,2,2-trifluoroacetic acid
CID 161302266
6,6-dichlorobicyclo[3.1.0]hexan-2-ol
CID 130143776
(2S,3R)-2-methylazetidine-3-carboxylic acid
CID 124580692
2-methylazetidine-3-carboxylic acid
CID 21293290

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane (CID 58605767) is (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane is C[C@H]1NC[C@H]2[C@@H]1C2(Cl)Cl.
What is the InChIKey of (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is VXRWZQNTBDYFNF-MROZADKFSA-N. The full InChI is InChI=1S/C6H9Cl2N/c1-3-5-4(2-9-3)6(5,7)8/h3-5,9H,2H2,1H3/t3-,4+,5-/m1/s1.
What are the key properties of (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane?
(1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 166.05 g/mol, XLogP of 1.40, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-6,6-dichloro-2-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 58605767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).