2-(3-isocyanato-4-pyridinyl)phenol

C12H8N2O2 — CID 136982176

IUPAC2-(3-isocyanato-4-pyridinyl)phenol
SMILESO=C=Nc1cnccc1-c1ccccc1O
InChIInChI=1S/C12H8N2O2/c15-8-14-11-7-13-6-5-9(11)10-3-1-2-4-12(10)16/h1-7,16H
InChIKeyHSPNTFSARCIAQS-UHFFFAOYSA-N
MW212.21 g/mol
LogP2.42
Rot. Bonds2

About 2-(3-isocyanato-4-pyridinyl)phenol

2-(3-isocyanato-4-pyridinyl)phenol (PubChem CID 136982176) has the molecular formula C12H8N2O2 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-(3-isocyanato-4-pyridinyl)phenol.

Molecular Properties

Compound Name2-(3-isocyanato-4-pyridinyl)phenol
PubChem CID136982176
Molecular FormulaC12H8N2O2
Molecular Weight212.21 g/mol
Exact Mass212.06
IUPAC Name2-(3-isocyanato-4-pyridinyl)phenol
SMILESO=C=Nc1cnccc1-c1ccccc1O
InChIInChI=1S/C12H8N2O2/c15-8-14-11-7-13-6-5-9(11)10-3-1-2-4-12(10)16/h1-7,16H
InChIKeyHSPNTFSARCIAQS-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

4-(2-fluorophenyl)-3-isocyanatopyridine
CID 115028606
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
2-(4-isocyanato-1-methylpyrazol-5-yl)phenol
CID 136934483
3-isocyanato-4-(3-methoxyphenyl)pyridine
CID 115035468
2-(3-chloro-4-pyridinyl)phenol;ethane
CID 144591018
methyl 3-isocyanatopyridine-4-carboxylate
CID 46909403
2-isoquinolin-7-ylphenol
CID 68897209
2-(3-pentyl-4-pyridinyl)phenol
CID 135745178
1,4-diisocyanatonaphthalene
CID 11948529
2-isocyanatobenzene-1,3-diol
CID 88843345
2-(2-isocyanatophenyl)-4,5-dihydro-1,3-oxazole
CID 169354028
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088

Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanato-4-pyridinyl)phenol?
The IUPAC name of 2-(3-isocyanato-4-pyridinyl)phenol (CID 136982176) is 2-(3-isocyanato-4-pyridinyl)phenol.
What is the SMILES notation for 2-(3-isocyanato-4-pyridinyl)phenol?
The canonical SMILES for 2-(3-isocyanato-4-pyridinyl)phenol is O=C=Nc1cnccc1-c1ccccc1O.
What is the InChIKey of 2-(3-isocyanato-4-pyridinyl)phenol?
The InChIKey is HSPNTFSARCIAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2/c15-8-14-11-7-13-6-5-9(11)10-3-1-2-4-12(10)16/h1-7,16H.
What are the key properties of 2-(3-isocyanato-4-pyridinyl)phenol?
2-(3-isocyanato-4-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 2-(3-isocyanato-4-pyridinyl)phenol is sourced from PubChem (CID 136982176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).