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

C13H17Cl2N — CID 135291108

IUPAC(1S,5R)-1-(4,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCN1C[C@@H]2C[C@]2(C2(C)C=CC(Cl)=C(Cl)C2)C1
InChIInChI=1S/C13H17Cl2N/c1-12(4-3-10(14)11(15)6-12)13-5-9(13)7-16(2)8-13/h3-4,9H,5-8H2,1-2H3/t9-,12?,13-/m0/s1
InChIKeyVRXYUBUYBSHORO-SKGBEAKQSA-N
MW258.19 g/mol
LogP3.59
Rot. Bonds1

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

(1S,5R)-1-(4,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 135291108) has the molecular formula C13H17Cl2N and a molecular weight of 258.19 g/mol. Its IUPAC name is (1S,5R)-1-(4,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-1-(4,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID135291108
Molecular FormulaC13H17Cl2N
Molecular Weight258.19 g/mol
Exact Mass257.07
IUPAC Name(1S,5R)-1-(4,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane
SMILESCN1C[C@@H]2C[C@]2(C2(C)C=CC(Cl)=C(Cl)C2)C1
InChIInChI=1S/C13H17Cl2N/c1-12(4-3-10(14)11(15)6-12)13-5-9(13)7-16(2)8-13/h3-4,9H,5-8H2,1-2H3/t9-,12?,13-/m0/s1
InChIKeyVRXYUBUYBSHORO-SKGBEAKQSA-N
XLogP3.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,5R)-1-[4-chloro-1-methyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methyl-3-azabicyclo[3.1.0]hexane
CID 130346851
(1S,5R)-1-(4-chloro-5-fluoro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 130346852
1-(3-Chloro-4-fluorocyclohexa-1,5-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 163912353
3-Ethyl-1-(4-methylcyclohexa-1,5-dien-1-yl)-3-azabicyclo[3.1.0]hexane
CID 71216738
(1R,5R)-1-(4,5-dichlorocyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane
CID 130346833

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-(4,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-1-(4,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane (CID 135291108) is (1S,5R)-1-(4,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-1-(4,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-1-(4,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane is CN1C[C@@H]2C[C@]2(C2(C)C=CC(Cl)=C(Cl)C2)C1.
What is the InChIKey of (1S,5R)-1-(4,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is VRXYUBUYBSHORO-SKGBEAKQSA-N. The full InChI is InChI=1S/C13H17Cl2N/c1-12(4-3-10(14)11(15)6-12)13-5-9(13)7-16(2)8-13/h3-4,9H,5-8H2,1-2H3/t9-,12?,13-/m0/s1.
What are the key properties of (1S,5R)-1-(4,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane?
(1S,5R)-1-(4,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 258.19 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-(4,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)-3-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 135291108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).