2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine

C11H12N2 — CID 59497743

IUPAC2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine
SMILES[C-]#[N+]c1ccc(C(C)=C(C)C)cn1
InChIInChI=1S/C11H12N2/c1-8(2)9(3)10-5-6-11(12-4)13-7-10/h5-7H,1-3H3
InChIKeyIEIVFBROUZNLIB-UHFFFAOYSA-N
MW172.23 g/mol
LogP3.45
Rot. Bonds1

About 2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine

2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine (PubChem CID 59497743) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine.

Molecular Properties

Compound Name2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine
PubChem CID59497743
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine
SMILES[C-]#[N+]c1ccc(C(C)=C(C)C)cn1
InChIInChI=1S/C11H12N2/c1-8(2)9(3)10-5-6-11(12-4)13-7-10/h5-7H,1-3H3
InChIKeyIEIVFBROUZNLIB-UHFFFAOYSA-N
XLogP3.45
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine 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 2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine?
The IUPAC name of 2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine (CID 59497743) is 2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine.
What is the SMILES notation for 2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine?
The canonical SMILES for 2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine is [C-]#[N+]c1ccc(C(C)=C(C)C)cn1.
What is the InChIKey of 2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine?
The InChIKey is IEIVFBROUZNLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2/c1-8(2)9(3)10-5-6-11(12-4)13-7-10/h5-7H,1-3H3.
What are the key properties of 2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine?
2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine has a molecular weight of 172.23 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-5-(3-methylbut-2-en-2-yl)pyridine is sourced from PubChem (CID 59497743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).