3-(5-isocyanato-2-pyridinyl)phenol

C12H8N2O2 — CID 115027764

IUPAC3-(5-isocyanato-2-pyridinyl)phenol
SMILESO=C=Nc1ccc(-c2cccc(O)c2)nc1
InChIInChI=1S/C12H8N2O2/c15-8-14-10-4-5-12(13-7-10)9-2-1-3-11(16)6-9/h1-7,16H
InChIKeyWJVLXZRUYKQTKY-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.42
Rot. Bonds2

About 3-(5-isocyanato-2-pyridinyl)phenol

3-(5-isocyanato-2-pyridinyl)phenol (PubChem CID 115027764) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-(5-isocyanato-2-pyridinyl)phenol.

Molecular Properties

Compound Name3-(5-isocyanato-2-pyridinyl)phenol
PubChem CID115027764
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name3-(5-isocyanato-2-pyridinyl)phenol
SMILESO=C=Nc1ccc(-c2cccc(O)c2)nc1
InChIInChI=1S/C12H8N2O2/c15-8-14-10-4-5-12(13-7-10)9-2-1-3-11(16)6-9/h1-7,16H
InChIKeyWJVLXZRUYKQTKY-UHFFFAOYSA-N
XLogP2.42
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-isocyanato-2-pyridin-3-ylpyridine
CID 83915829
3-(5-cyclopropyl-2-pyridinyl)phenol
CID 134389547
methyl 2-[6-(3-hydroxyphenyl)-3-pyridinyl]acetate
CID 166089309
4-[[6-(3-hydroxyphenyl)-3-pyridinyl]oxy]butanoic acid
CID 142770731
3-[5-[(1S,2R)-2-aminocyclopropyl]-2-pyridinyl]phenol;dihydrochloride
CID 66714505
5-cyano-2-(3-hydroxyphenyl)pyridine-4-carboxylic acid
CID 115043513
5-isocyanato-3-methyl-2-phenylpyridine
CID 83916757
dimethyl-[[6-(3-methylsulfonylphenyl)-3-pyridinyl]imino]-oxo-λ6-sulfane
CID 167919761
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
4-[1-(4-isocyanatophenyl)ethyl]phenol
CID 89017221
3-[3,5-bis(3-hydroxyphenyl)phenyl]phenol
CID 14911479
3-(6-pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)phenol
CID 71447485

Frequently Asked Questions

What is the IUPAC name of 3-(5-isocyanato-2-pyridinyl)phenol?
The IUPAC name of 3-(5-isocyanato-2-pyridinyl)phenol (CID 115027764) is 3-(5-isocyanato-2-pyridinyl)phenol.
What is the SMILES notation for 3-(5-isocyanato-2-pyridinyl)phenol?
The canonical SMILES for 3-(5-isocyanato-2-pyridinyl)phenol is O=C=Nc1ccc(-c2cccc(O)c2)nc1.
What is the InChIKey of 3-(5-isocyanato-2-pyridinyl)phenol?
The InChIKey is WJVLXZRUYKQTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c15-8-14-10-4-5-12(13-7-10)9-2-1-3-11(16)6-9/h1-7,16H.
What are the key properties of 3-(5-isocyanato-2-pyridinyl)phenol?
3-(5-isocyanato-2-pyridinyl)phenol has a molecular weight of 212.21 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-isocyanato-2-pyridinyl)phenol is sourced from PubChem (CID 115027764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).