1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile

C13H20N2O2 — CID 57115823

IUPAC1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile
SMILESCCCCCCN1C(=O)C(C#N)C(C)=CC1O
InChIInChI=1S/C13H20N2O2/c1-3-4-5-6-7-15-12(16)8-10(2)11(9-14)13(15)17/h8,11-12,16H,3-7H2,1-2H3
InChIKeyBSKLDGRDNLDKEW-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.81
Rot. Bonds5

About 1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile

1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile (PubChem CID 57115823) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile
PubChem CID57115823
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile
SMILESCCCCCCN1C(=O)C(C#N)C(C)=CC1O
InChIInChI=1S/C13H20N2O2/c1-3-4-5-6-7-15-12(16)8-10(2)11(9-14)13(15)17/h8,11-12,16H,3-7H2,1-2H3
InChIKeyBSKLDGRDNLDKEW-UHFFFAOYSA-N
XLogP1.81
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Butyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile
CID 24870098
2-Hydroxy-1,4-dimethyl-6-oxo-2,5-dihydropyridine-5-carbonitrile
CID 57161474
1-[3-(Dimethylamino)propyl]-2-hydroxy-4,5-dimethyl-6-oxo-2,5-dihydropyridine-3-carbonitrile
CID 90932462

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile?
The IUPAC name of 1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile (CID 57115823) is 1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile?
The canonical SMILES for 1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile is CCCCCCN1C(=O)C(C#N)C(C)=CC1O.
What is the InChIKey of 1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile?
The InChIKey is BSKLDGRDNLDKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-4-5-6-7-15-12(16)8-10(2)11(9-14)13(15)17/h8,11-12,16H,3-7H2,1-2H3.
What are the key properties of 1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile?
1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile has a molecular weight of 236.31 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-hydroxy-4-methyl-6-oxo-2,5-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 57115823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).