ethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride

C9H18Cl2N2O — CID 70593565

IUPACethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\OCC)C12CC1CN(C)C2
InChIInChI=1S/C9H16N2O.2ClH/c1-3-12-8(10)9-4-7(9)5-11(2)6-9;;/h7,10H,3-6H2,1-2H3;2*1H/b10-8-;;
InChIKeyOTLSHNPOYOUQDC-GPWRMYTLSA-N
MW241.16 g/mol
LogP1.80
Rot. Bonds2

About ethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride

ethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride (PubChem CID 70593565) has the molecular formula C9H18Cl2N2O and a molecular weight of 241.16 g/mol. Its IUPAC name is ethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride.

Molecular Properties

Compound Nameethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride
PubChem CID70593565
Molecular FormulaC9H18Cl2N2O
Molecular Weight241.16 g/mol
Exact Mass240.08
IUPAC Nameethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\OCC)C12CC1CN(C)C2
InChIInChI=1S/C9H16N2O.2ClH/c1-3-12-8(10)9-4-7(9)5-11(2)6-9;;/h7,10H,3-6H2,1-2H3;2*1H/b10-8-;;
InChIKeyOTLSHNPOYOUQDC-GPWRMYTLSA-N
XLogP1.80
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.16
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride?
The IUPAC name of ethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride (CID 70593565) is ethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride.
What is the SMILES notation for ethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride?
The canonical SMILES for ethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride is Cl.Cl.[H]/N=C(\OCC)C12CC1CN(C)C2.
What is the InChIKey of ethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride?
The InChIKey is OTLSHNPOYOUQDC-GPWRMYTLSA-N. The full InChI is InChI=1S/C9H16N2O.2ClH/c1-3-12-8(10)9-4-7(9)5-11(2)6-9;;/h7,10H,3-6H2,1-2H3;2*1H/b10-8-;;.
What are the key properties of ethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride?
ethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride has a molecular weight of 241.16 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-3-azabicyclo[3.1.0]hexane-1-carboximidate;dihydrochloride is sourced from PubChem (CID 70593565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).