(1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane

C12H15Cl2N — CID 130346833

IUPAC(1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCN1C[C@@H]2C[C@]2(C2C=CC(Cl)=C(Cl)C2)C1
InChIInChI=1S/C12H15Cl2N/c1-15-6-9-5-12(9,7-15)8-2-3-10(13)11(14)4-8/h2-3,8-9H,4-7H2,1H3/t8?,9-,12+/m0/s1
InChIKeyNCQKAAUNGMGCRP-BOFGBJPOSA-N
MW244.16 g/mol
LogP3.20
Rot. Bonds1

About (1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane

(1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 130346833) has the molecular formula C12H15Cl2N and a molecular weight of 244.16 g/mol. Its IUPAC name is (1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID130346833
Molecular FormulaC12H15Cl2N
Molecular Weight244.16 g/mol
Exact Mass243.06
IUPAC Name(1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCN1C[C@@H]2C[C@]2(C2C=CC(Cl)=C(Cl)C2)C1
InChIInChI=1S/C12H15Cl2N/c1-15-6-9-5-12(9,7-15)8-2-3-10(13)11(14)4-8/h2-3,8-9H,4-7H2,1H3/t8?,9-,12+/m0/s1
InChIKeyNCQKAAUNGMGCRP-BOFGBJPOSA-N
XLogP3.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane (CID 130346833) is (1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane is CN1C[C@@H]2C[C@]2(C2C=CC(Cl)=C(Cl)C2)C1.
What is the InChIKey of (1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is NCQKAAUNGMGCRP-BOFGBJPOSA-N. The full InChI is InChI=1S/C12H15Cl2N/c1-15-6-9-5-12(9,7-15)8-2-3-10(13)11(14)4-8/h2-3,8-9H,4-7H2,1H3/t8?,9-,12+/m0/s1.
What are the key properties of (1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane?
(1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 244.16 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 130346833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).