4-tert-butyl-2-isocyanopyridine

C10H12N2 — CID 58909438

IUPAC4-tert-butyl-2-isocyanopyridine
SMILES[C-]#[N+]c1cc(C(C)(C)C)ccn1
InChIInChI=1S/C10H12N2/c1-10(2,3)8-5-6-12-9(7-8)11-4/h5-7H,1-3H3
InChIKeyDAJHQLQAUHYZAP-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.93
Rot. Bonds

About 4-tert-butyl-2-isocyanopyridine

4-tert-butyl-2-isocyanopyridine (PubChem CID 58909438) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 4-tert-butyl-2-isocyanopyridine.

Molecular Properties

Compound Name4-tert-butyl-2-isocyanopyridine
PubChem CID58909438
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name4-tert-butyl-2-isocyanopyridine
SMILES[C-]#[N+]c1cc(C(C)(C)C)ccn1
InChIInChI=1S/C10H12N2/c1-10(2,3)8-5-6-12-9(7-8)11-4/h5-7H,1-3H3
InChIKeyDAJHQLQAUHYZAP-UHFFFAOYSA-N
XLogP2.93
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-isocyanopyridine 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 4-tert-butyl-2-isocyanopyridine?
The IUPAC name of 4-tert-butyl-2-isocyanopyridine (CID 58909438) is 4-tert-butyl-2-isocyanopyridine.
What is the SMILES notation for 4-tert-butyl-2-isocyanopyridine?
The canonical SMILES for 4-tert-butyl-2-isocyanopyridine is [C-]#[N+]c1cc(C(C)(C)C)ccn1.
What is the InChIKey of 4-tert-butyl-2-isocyanopyridine?
The InChIKey is DAJHQLQAUHYZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2/c1-10(2,3)8-5-6-12-9(7-8)11-4/h5-7H,1-3H3.
What are the key properties of 4-tert-butyl-2-isocyanopyridine?
4-tert-butyl-2-isocyanopyridine has a molecular weight of 160.22 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-isocyanopyridine is sourced from PubChem (CID 58909438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).