1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile

C15H22N2O3 — CID 91056744

IUPAC1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCCCCOCCCn1c(O)c(C)c(C)c(C#N)c1=O
InChIInChI=1S/C15H22N2O3/c1-4-5-8-20-9-6-7-17-14(18)12(3)11(2)13(10-16)15(17)19/h18H,4-9H2,1-3H3
InChIKeyGOZRIQDMDFTASI-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.25
Rot. Bonds7

About 1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile

1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 91056744) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID91056744
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCCCCOCCCn1c(O)c(C)c(C)c(C#N)c1=O
InChIInChI=1S/C15H22N2O3/c1-4-5-8-20-9-6-7-17-14(18)12(3)11(2)13(10-16)15(17)19/h18H,4-9H2,1-3H3
InChIKeyGOZRIQDMDFTASI-UHFFFAOYSA-N
XLogP2.25
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile
CID 50888652
5-(4-butoxy-3,5-dichlorobenzoyl)-1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19117307
1-(3-ethoxypropyl)-6-hydroxy-4-methyl-2-oxo-5-(4-propoxybenzoyl)pyridine-3-carbonitrile
CID 19117251
6-hydroxy-4-methyl-5-(2-methylpropanoyl)-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115536
1-butyl-5-(4-hexoxybenzoyl)-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115381
1-(3-ethoxypropyl)-2-hydroxy-4-methyl-6-oxopyridine-3-carbonitrile
CID 14388541
5-(4-butylcyclohexanecarbonyl)-6-hydroxy-4-methyl-2-oxo-1-pentylpyridine-3-carbonitrile
CID 19115577
1-butyl-5-[[4-[(1-butyl-5-cyano-2-hydroxy-4-methyl-6-oxo-3-pyridinyl)methylideneamino]phenyl]iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136740461
5-(4-butoxy-3,5-dichlorobenzoyl)-6-hydroxy-4-methyl-2-oxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19117441
1-butyl-5-[2-(4-fluorophenoxy)acetyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19115348
1-hexyl-6-hydroxy-5-[2-(4-methoxyphenyl)acetyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118774
5-[2-(4-ethylphenoxy)acetyl]-1-hexyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 19118761

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile (CID 91056744) is 1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile is CCCCOCCCn1c(O)c(C)c(C)c(C#N)c1=O.
What is the InChIKey of 1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is GOZRIQDMDFTASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-5-8-20-9-6-7-17-14(18)12(3)11(2)13(10-16)15(17)19/h18H,4-9H2,1-3H3.
What are the key properties of 1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile?
1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 278.35 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-6-hydroxy-4,5-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 91056744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).