4-isocyanatopyridine

C6H4N2O — CID 11636796

IUPAC4-isocyanatopyridine
SMILESO=C=Nc1ccncc1
InChIInChI=1S/C6H4N2O/c9-5-8-6-1-3-7-4-2-6/h1-4H
InChIKeyIGGZHDMWZNFDBQ-UHFFFAOYSA-N
MW120.11 g/mol
LogP1.05
Rot. Bonds1

About 4-isocyanatopyridine

4-isocyanatopyridine (PubChem CID 11636796) has the molecular formula C6H4N2O and a molecular weight of 120.11 g/mol. Its IUPAC name is 4-isocyanatopyridine.

Molecular Properties

Compound Name4-isocyanatopyridine
PubChem CID11636796
Molecular FormulaC6H4N2O
Molecular Weight120.11 g/mol
Exact Mass120.03
IUPAC Name4-isocyanatopyridine
SMILESO=C=Nc1ccncc1
InChIInChI=1S/C6H4N2O/c9-5-8-6-1-3-7-4-2-6/h1-4H
InChIKeyIGGZHDMWZNFDBQ-UHFFFAOYSA-N
XLogP1.05
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.11
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyanatopyridine?
The IUPAC name of 4-isocyanatopyridine (CID 11636796) is 4-isocyanatopyridine.
What is the SMILES notation for 4-isocyanatopyridine?
The canonical SMILES for 4-isocyanatopyridine is O=C=Nc1ccncc1.
What is the InChIKey of 4-isocyanatopyridine?
The InChIKey is IGGZHDMWZNFDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2O/c9-5-8-6-1-3-7-4-2-6/h1-4H.
What are the key properties of 4-isocyanatopyridine?
4-isocyanatopyridine has a molecular weight of 120.11 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanatopyridine is sourced from PubChem (CID 11636796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).