1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile

C12H16N2O2 — CID 21311099

IUPAC1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C#N)ccc1=O
InChIInChI=1S/C12H16N2O2/c1-2-3-4-5-8-14-11(15)7-6-10(9-13)12(14)16/h6-7,16H,2-5,8H2,1H3
InChIKeyUOESLECMZQTIFM-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.01
Rot. Bonds5

About 1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile

1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile (PubChem CID 21311099) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile
PubChem CID21311099
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile
SMILESCCCCCCn1c(O)c(C#N)ccc1=O
InChIInChI=1S/C12H16N2O2/c1-2-3-4-5-8-14-11(15)7-6-10(9-13)12(14)16/h6-7,16H,2-5,8H2,1H3
InChIKeyUOESLECMZQTIFM-UHFFFAOYSA-N
XLogP2.01
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile?
The IUPAC name of 1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile (CID 21311099) is 1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile is CCCCCCn1c(O)c(C#N)ccc1=O.
What is the InChIKey of 1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile?
The InChIKey is UOESLECMZQTIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-3-4-5-8-14-11(15)7-6-10(9-13)12(14)16/h6-7,16H,2-5,8H2,1H3.
What are the key properties of 1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile?
1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile has a molecular weight of 220.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-hydroxy-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 21311099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).