4-isocyanopyridine

C6H4N2 — CID 20827658

IUPAC4-isocyanopyridine
SMILES[C-]#[N+]c1ccncc1
InChIInChI=1S/C6H4N2/c1-7-6-2-4-8-5-3-6/h2-5H
InChIKeySSZKKPYAIRMYHZ-UHFFFAOYSA-N
MW104.11 g/mol
LogP1.63
Rot. Bonds

About 4-isocyanopyridine

4-isocyanopyridine (PubChem CID 20827658) has the molecular formula C6H4N2 and a molecular weight of 104.11 g/mol. Its IUPAC name is 4-isocyanopyridine.

Molecular Properties

Compound Name4-isocyanopyridine
PubChem CID20827658
Molecular FormulaC6H4N2
Molecular Weight104.11 g/mol
Exact Mass104.04
IUPAC Name4-isocyanopyridine
SMILES[C-]#[N+]c1ccncc1
InChIInChI=1S/C6H4N2/c1-7-6-2-4-8-5-3-6/h2-5H
InChIKeySSZKKPYAIRMYHZ-UHFFFAOYSA-N
XLogP1.63
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-isocyanopyridine?
The IUPAC name of 4-isocyanopyridine (CID 20827658) is 4-isocyanopyridine.
What is the SMILES notation for 4-isocyanopyridine?
The canonical SMILES for 4-isocyanopyridine is [C-]#[N+]c1ccncc1.
What is the InChIKey of 4-isocyanopyridine?
The InChIKey is SSZKKPYAIRMYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2/c1-7-6-2-4-8-5-3-6/h2-5H.
What are the key properties of 4-isocyanopyridine?
4-isocyanopyridine has a molecular weight of 104.11 g/mol, XLogP of 1.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanopyridine is sourced from PubChem (CID 20827658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).