5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene

C15H21N — CID 143561059

IUPAC5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene
SMILESC=C/C(=C\C)C12CC1C(C(C)(C)C)=CC=N2
InChIInChI=1S/C15H21N/c1-6-11(7-2)15-10-13(15)12(8-9-16-15)14(3,4)5/h6-9,13H,1,10H2,2-5H3/b11-7+
InChIKeyGUUPDDNORQYKAH-YRNVUSSQSA-N
MW215.34 g/mol
LogP3.93
Rot. Bonds2

About 5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene

5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 143561059) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is 5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene
PubChem CID143561059
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene
SMILESC=C/C(=C\C)C12CC1C(C(C)(C)C)=CC=N2
InChIInChI=1S/C15H21N/c1-6-11(7-2)15-10-13(15)12(8-9-16-15)14(3,4)5/h6-9,13H,1,10H2,2-5H3/b11-7+
InChIKeyGUUPDDNORQYKAH-YRNVUSSQSA-N
XLogP3.93
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene (CID 143561059) is 5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene is C=C/C(=C\C)C12CC1C(C(C)(C)C)=CC=N2.
What is the InChIKey of 5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is GUUPDDNORQYKAH-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H21N/c1-6-11(7-2)15-10-13(15)12(8-9-16-15)14(3,4)5/h6-9,13H,1,10H2,2-5H3/b11-7+.
What are the key properties of 5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene?
5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 215.34 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[(3E)-penta-1,3-dien-3-yl]-2-azabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 143561059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).