2-chloro-5-isocyanatopyridine

C6H3ClN2O — CID 4961273

IUPAC2-chloro-5-isocyanatopyridine
SMILESO=C=Nc1ccc(Cl)nc1
InChIInChI=1S/C6H3ClN2O/c7-6-2-1-5(3-8-6)9-4-10/h1-3H
InChIKeyWHENXACISRCOHK-UHFFFAOYSA-N
MW154.56 g/mol
LogP1.70
Rot. Bonds1

About 2-chloro-5-isocyanatopyridine

2-chloro-5-isocyanatopyridine (PubChem CID 4961273) has the molecular formula C6H3ClN2O and a molecular weight of 154.56 g/mol. Its IUPAC name is 2-chloro-5-isocyanatopyridine.

Molecular Properties

Compound Name2-chloro-5-isocyanatopyridine
PubChem CID4961273
Molecular FormulaC6H3ClN2O
Molecular Weight154.56 g/mol
Exact Mass153.99
IUPAC Name2-chloro-5-isocyanatopyridine
SMILESO=C=Nc1ccc(Cl)nc1
InChIInChI=1S/C6H3ClN2O/c7-6-2-1-5(3-8-6)9-4-10/h1-3H
InChIKeyWHENXACISRCOHK-UHFFFAOYSA-N
XLogP1.70
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.56
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 2-chloro-5-isocyanatopyridine?
The IUPAC name of 2-chloro-5-isocyanatopyridine (CID 4961273) is 2-chloro-5-isocyanatopyridine.
What is the SMILES notation for 2-chloro-5-isocyanatopyridine?
The canonical SMILES for 2-chloro-5-isocyanatopyridine is O=C=Nc1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-isocyanatopyridine?
The InChIKey is WHENXACISRCOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O/c7-6-2-1-5(3-8-6)9-4-10/h1-3H.
What are the key properties of 2-chloro-5-isocyanatopyridine?
2-chloro-5-isocyanatopyridine has a molecular weight of 154.56 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-isocyanatopyridine is sourced from PubChem (CID 4961273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).