(1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene

C9H13N — CID 59076578

IUPAC(1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene
SMILESC=C[C@@H]1CC(C)=C[C@@H]2N[C@H]12
InChIInChI=1S/C9H13N/c1-3-7-4-6(2)5-8-9(7)10-8/h3,5,7-10H,1,4H2,2H3/t7-,8+,9-/m1/s1
InChIKeyMHIXMEOXBFRJQW-HRDYMLBCSA-N
MW135.21 g/mol
LogP1.48
Rot. Bonds1

About (1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene

(1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene (PubChem CID 59076578) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is (1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene.

Molecular Properties

Compound Name(1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene
PubChem CID59076578
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name(1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene
SMILESC=C[C@@H]1CC(C)=C[C@@H]2N[C@H]12
InChIInChI=1S/C9H13N/c1-3-7-4-6(2)5-8-9(7)10-8/h3,5,7-10H,1,4H2,2H3/t7-,8+,9-/m1/s1
InChIKeyMHIXMEOXBFRJQW-HRDYMLBCSA-N
XLogP1.48
TPSA21.94 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene?
The IUPAC name of (1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene (CID 59076578) is (1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene.
What is the SMILES notation for (1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene?
The canonical SMILES for (1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene is C=C[C@@H]1CC(C)=C[C@@H]2N[C@H]12.
What is the InChIKey of (1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene?
The InChIKey is MHIXMEOXBFRJQW-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H13N/c1-3-7-4-6(2)5-8-9(7)10-8/h3,5,7-10H,1,4H2,2H3/t7-,8+,9-/m1/s1.
What are the key properties of (1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene?
(1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene has a molecular weight of 135.21 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R)-5-ethenyl-3-methyl-7-azabicyclo[4.1.0]hept-2-ene is sourced from PubChem (CID 59076578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).