3-chloro-2-isocyanatopyridine

C6H3ClN2O — CID 83914112

IUPAC3-chloro-2-isocyanatopyridine
SMILESO=C=Nc1ncccc1Cl
InChIInChI=1S/C6H3ClN2O/c7-5-2-1-3-8-6(5)9-4-10/h1-3H
InChIKeyATSRKAVJINLGAT-UHFFFAOYSA-N
MW154.56 g/mol
LogP1.70
Rot. Bonds1

About 3-chloro-2-isocyanatopyridine

3-chloro-2-isocyanatopyridine (PubChem CID 83914112) has the molecular formula C6H3ClN2O and a molecular weight of 154.56 g/mol. Its IUPAC name is 3-chloro-2-isocyanatopyridine.

Molecular Properties

Compound Name3-chloro-2-isocyanatopyridine
PubChem CID83914112
Molecular FormulaC6H3ClN2O
Molecular Weight154.56 g/mol
Exact Mass153.99
IUPAC Name3-chloro-2-isocyanatopyridine
SMILESO=C=Nc1ncccc1Cl
InChIInChI=1S/C6H3ClN2O/c7-5-2-1-3-8-6(5)9-4-10/h1-3H
InChIKeyATSRKAVJINLGAT-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-isocyanatopyridine?
The IUPAC name of 3-chloro-2-isocyanatopyridine (CID 83914112) is 3-chloro-2-isocyanatopyridine.
What is the SMILES notation for 3-chloro-2-isocyanatopyridine?
The canonical SMILES for 3-chloro-2-isocyanatopyridine is O=C=Nc1ncccc1Cl.
What is the InChIKey of 3-chloro-2-isocyanatopyridine?
The InChIKey is ATSRKAVJINLGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClN2O/c7-5-2-1-3-8-6(5)9-4-10/h1-3H.
What are the key properties of 3-chloro-2-isocyanatopyridine?
3-chloro-2-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 3-chloro-2-isocyanatopyridine is sourced from PubChem (CID 83914112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).