7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene

C12H19N — CID 166780326

IUPAC7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene
SMILESC=C(C)C1CC(C)=NC2C(CC)C12
InChIInChI=1S/C12H19N/c1-5-9-11-10(7(2)3)6-8(4)13-12(9)11/h9-12H,2,5-6H2,1,3-4H3
InChIKeyAWLMMFZUYLCQJN-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.07
Rot. Bonds2

About 7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene

7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene (PubChem CID 166780326) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene.

Molecular Properties

Compound Name7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene
PubChem CID166780326
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene
SMILESC=C(C)C1CC(C)=NC2C(CC)C12
InChIInChI=1S/C12H19N/c1-5-9-11-10(7(2)3)6-8(4)13-12(9)11/h9-12H,2,5-6H2,1,3-4H3
InChIKeyAWLMMFZUYLCQJN-UHFFFAOYSA-N
XLogP3.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene?
The IUPAC name of 7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene (CID 166780326) is 7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene.
What is the SMILES notation for 7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene?
The canonical SMILES for 7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene is C=C(C)C1CC(C)=NC2C(CC)C12.
What is the InChIKey of 7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene?
The InChIKey is AWLMMFZUYLCQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-5-9-11-10(7(2)3)6-8(4)13-12(9)11/h9-12H,2,5-6H2,1,3-4H3.
What are the key properties of 7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene?
7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene has a molecular weight of 177.29 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-3-methyl-5-prop-1-en-2-yl-2-azabicyclo[4.1.0]hept-2-ene is sourced from PubChem (CID 166780326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).