4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C14H12N2O3 — CID 168586527

IUPAC4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2cc(CO)ccc2O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H12N2O3/c1-8-4-10(12(6-15)14(19)16-8)11-5-9(7-17)2-3-13(11)18/h2-5,17-18H,7H2,1H3,(H,16,19)
InChIKeySTOJRGDGHQYMJJ-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.42
Rot. Bonds2

About 4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168586527) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168586527
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2cc(CO)ccc2O)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H12N2O3/c1-8-4-10(12(6-15)14(19)16-8)11-5-9(7-17)2-3-13(11)18/h2-5,17-18H,7H2,1H3,(H,16,19)
InChIKeySTOJRGDGHQYMJJ-UHFFFAOYSA-N
XLogP1.42
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-bromo-2-hydroxy-4-methylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584607
4-[5-(1-adamantyl)-2-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586537
4-(3-bromo-5-ethyl-2-hydroxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584615
4-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587298
6-methyl-4-[2-(4-methylphenyl)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168584676
4-(5-chloro-2-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584801
4-(6-hydroxynaphthalen-2-yl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586115
4-[3-(3-hydroxyphenyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584648
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694
4-(4-hydroxy-3,5-dimethylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585362
4-(2-hydroxy-3,5-diiodophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584564
6-methyl-2-oxo-4-(2,4,6-triethylphenyl)-1H-pyridine-3-carbonitrile
CID 168586371

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168586527) is 4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(-c2cc(CO)ccc2O)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is STOJRGDGHQYMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-8-4-10(12(6-15)14(19)16-8)11-5-9(7-17)2-3-13(11)18/h2-5,17-18H,7H2,1H3,(H,16,19).
What are the key properties of 4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 256.26 g/mol, XLogP of 1.42, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-5-(hydroxymethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168586527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).