2-(2-isocyanatoethynyl)pyridine

C8H4N2O — CID 117264947

IUPAC2-(2-isocyanatoethynyl)pyridine
SMILESO=C=NC#Cc1ccccn1
InChIInChI=1S/C8H4N2O/c11-7-9-6-4-8-3-1-2-5-10-8/h1-3,5H
InChIKeyLBZRBLHTAVRMKS-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.73
Rot. Bonds

About 2-(2-isocyanatoethynyl)pyridine

2-(2-isocyanatoethynyl)pyridine (PubChem CID 117264947) has the molecular formula C8H4N2O and a molecular weight of 144.13 g/mol. Its IUPAC name is 2-(2-isocyanatoethynyl)pyridine.

Molecular Properties

Compound Name2-(2-isocyanatoethynyl)pyridine
PubChem CID117264947
Molecular FormulaC8H4N2O
Molecular Weight144.13 g/mol
Exact Mass144.03
IUPAC Name2-(2-isocyanatoethynyl)pyridine
SMILESO=C=NC#Cc1ccccn1
InChIInChI=1S/C8H4N2O/c11-7-9-6-4-8-3-1-2-5-10-8/h1-3,5H
InChIKeyLBZRBLHTAVRMKS-UHFFFAOYSA-N
XLogP0.73
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.73
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-fluoroprop-1-ynyl)pyridine
CID 123437689
[dimethyl(2-pyridin-2-ylethynyl)silyl]oxy-dimethyl-(2-pyridin-2-ylethynyl)silane
CID 101345226
dimethyl(2-pyridin-2-ylethynyl)silane
CID 155627519
2-[2-(2,3,4,5-tetrafluoro-6-iodophenyl)ethynyl]pyridine
CID 177497894
2-[2-[5-(2-pyridin-2-ylethynyl)thiophen-2-yl]ethynyl]pyridine
CID 102471981
3,4-difluoro-6-(2-pyridin-2-ylethynyl)pyran-2-one
CID 11586692
2-[2-(4-iodophenyl)ethynyl]pyridine
CID 125483767
5-pyridin-2-ylpent-4-ynoic acid
CID 66598382
6-(2-pyridin-2-ylethynyl)pyridine-2-carbaldehyde
CID 86013338
diphenyl(2-pyridin-2-ylethynyl)phosphane
CID 12983143
pyridine-2-carbonitrile;zinc
CID 161067493
2-ethynylpyridine;hydrate
CID 141238736

Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanatoethynyl)pyridine?
The IUPAC name of 2-(2-isocyanatoethynyl)pyridine (CID 117264947) is 2-(2-isocyanatoethynyl)pyridine.
What is the SMILES notation for 2-(2-isocyanatoethynyl)pyridine?
The canonical SMILES for 2-(2-isocyanatoethynyl)pyridine is O=C=NC#Cc1ccccn1.
What is the InChIKey of 2-(2-isocyanatoethynyl)pyridine?
The InChIKey is LBZRBLHTAVRMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O/c11-7-9-6-4-8-3-1-2-5-10-8/h1-3,5H.
What are the key properties of 2-(2-isocyanatoethynyl)pyridine?
2-(2-isocyanatoethynyl)pyridine has a molecular weight of 144.13 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatoethynyl)pyridine is sourced from PubChem (CID 117264947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).