2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene

C15H21N — CID 155748928

IUPAC2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene
SMILESC=CC/C=C/C1=C(C)N2C(=C)C(C)C2CC1
InChIInChI=1S/C15H21N/c1-5-6-7-8-14-9-10-15-11(2)12(3)16(15)13(14)4/h5,7-8,11,15H,1,3,6,9-10H2,2,4H3/b8-7+
InChIKeyPBUOUBUZDFQFQW-BQYQJAHWSA-N
MW215.34 g/mol
LogP4.02
Rot. Bonds3

About 2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene

2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene (PubChem CID 155748928) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is 2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene.

Molecular Properties

Compound Name2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene
PubChem CID155748928
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene
SMILESC=CC/C=C/C1=C(C)N2C(=C)C(C)C2CC1
InChIInChI=1S/C15H21N/c1-5-6-7-8-14-9-10-15-11(2)12(3)16(15)13(14)4/h5,7-8,11,15H,1,3,6,9-10H2,2,4H3/b8-7+
InChIKeyPBUOUBUZDFQFQW-BQYQJAHWSA-N
XLogP4.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 54.02
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 2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene?
The IUPAC name of 2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene (CID 155748928) is 2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene.
What is the SMILES notation for 2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene?
The canonical SMILES for 2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene is C=CC/C=C/C1=C(C)N2C(=C)C(C)C2CC1.
What is the InChIKey of 2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene?
The InChIKey is PBUOUBUZDFQFQW-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H21N/c1-5-6-7-8-14-9-10-15-11(2)12(3)16(15)13(14)4/h5,7-8,11,15H,1,3,6,9-10H2,2,4H3/b8-7+.
What are the key properties of 2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene?
2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene has a molecular weight of 215.34 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-8-methylidene-3-[(1E)-penta-1,4-dienyl]-1-azabicyclo[4.2.0]oct-2-ene is sourced from PubChem (CID 155748928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).