2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene

C13H15N — CID 176760560

IUPAC2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene
SMILES[C-]#[N+]c1ccc(C(C)(C)C)c2c1CC2
InChIInChI=1S/C13H15N/c1-13(2,3)11-7-8-12(14-4)10-6-5-9(10)11/h7-8H,5-6H2,1-3H3
InChIKeyTVPAYGWYOOADBB-UHFFFAOYSA-N
MW185.27 g/mol
LogP3.63
Rot. Bonds

About 2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene

2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene (PubChem CID 176760560) has the molecular formula C13H15N and a molecular weight of 185.27 g/mol. Its IUPAC name is 2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene.

Molecular Properties

Compound Name2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene
PubChem CID176760560
Molecular FormulaC13H15N
Molecular Weight185.27 g/mol
Exact Mass185.12
IUPAC Name2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene
SMILES[C-]#[N+]c1ccc(C(C)(C)C)c2c1CC2
InChIInChI=1S/C13H15N/c1-13(2,3)11-7-8-12(14-4)10-6-5-9(10)11/h7-8H,5-6H2,1-3H3
InChIKeyTVPAYGWYOOADBB-UHFFFAOYSA-N
XLogP3.63
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene?
The IUPAC name of 2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene (CID 176760560) is 2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene.
What is the SMILES notation for 2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene?
The canonical SMILES for 2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene is [C-]#[N+]c1ccc(C(C)(C)C)c2c1CC2.
What is the InChIKey of 2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene?
The InChIKey is TVPAYGWYOOADBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N/c1-13(2,3)11-7-8-12(14-4)10-6-5-9(10)11/h7-8H,5-6H2,1-3H3.
What are the key properties of 2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene?
2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene has a molecular weight of 185.27 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-isocyanobicyclo[4.2.0]octa-1,3,5-triene is sourced from PubChem (CID 176760560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).