3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile

C14H12N2O2 — CID 118717080

IUPAC3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile
SMILESCc1cc(Cc2cccc(C#N)c2)n(O)c(=O)c1
InChIInChI=1S/C14H12N2O2/c1-10-5-13(16(18)14(17)6-10)8-11-3-2-4-12(7-11)9-15/h2-7,18H,8H2,1H3
InChIKeyIUVHERDYLCGADQ-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.86
Rot. Bonds2

About 3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile

3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile (PubChem CID 118717080) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile
PubChem CID118717080
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile
SMILESCc1cc(Cc2cccc(C#N)c2)n(O)c(=O)c1
InChIInChI=1S/C14H12N2O2/c1-10-5-13(16(18)14(17)6-10)8-11-3-2-4-12(7-11)9-15/h2-7,18H,8H2,1H3
InChIKeyIUVHERDYLCGADQ-UHFFFAOYSA-N
XLogP1.86
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 23659814
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
2-[(3-cyanophenyl)methylamino]-N-methylacetamide
CID 43214956
3-(3-cyanophenyl)-N-methylpropanamide
CID 118907091
3-propylbenzonitrile
CID 18415311
3-(2-hydroxyethyl)benzonitrile
CID 14926727
2-[(3-cyanophenyl)methylamino]-N-(4-methylphenyl)acetamide
CID 60917548
3-[[6-oxo-3-(2,4,6-trimethylphenoxy)pyridazin-1-yl]methyl]benzonitrile
CID 23660217
3-[(2,5-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 60731180
3-[[4-(iodomethyl)phenyl]methyl]benzonitrile
CID 57438401
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
3-(phosphanylmethyl)benzonitrile
CID 143041927

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile?
The IUPAC name of 3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile (CID 118717080) is 3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile.
What is the SMILES notation for 3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile?
The canonical SMILES for 3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile is Cc1cc(Cc2cccc(C#N)c2)n(O)c(=O)c1.
What is the InChIKey of 3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile?
The InChIKey is IUVHERDYLCGADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-10-5-13(16(18)14(17)6-10)8-11-3-2-4-12(7-11)9-15/h2-7,18H,8H2,1H3.
What are the key properties of 3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile?
3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile has a molecular weight of 240.26 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxy-4-methyl-6-oxo-2-pyridinyl)methyl]benzonitrile is sourced from PubChem (CID 118717080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).