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

C13H18N2O2 — CID 21311098

IUPAC1-heptyl-2-hydroxy-6-oxopyridine-3-carbonitrile
SMILESCCCCCCCn1c(O)c(C#N)ccc1=O
InChIInChI=1S/C13H18N2O2/c1-2-3-4-5-6-9-15-12(16)8-7-11(10-14)13(15)17/h7-8,17H,2-6,9H2,1H3
InChIKeyVKRJIRLDIFGKBX-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.40
Rot. Bonds6

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

1-heptyl-2-hydroxy-6-oxopyridine-3-carbonitrile (PubChem CID 21311098) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-heptyl-2-hydroxy-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-heptyl-2-hydroxy-6-oxopyridine-3-carbonitrile
PubChem CID21311098
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-heptyl-2-hydroxy-6-oxopyridine-3-carbonitrile
SMILESCCCCCCCn1c(O)c(C#N)ccc1=O
InChIInChI=1S/C13H18N2O2/c1-2-3-4-5-6-9-15-12(16)8-7-11(10-14)13(15)17/h7-8,17H,2-6,9H2,1H3
InChIKeyVKRJIRLDIFGKBX-UHFFFAOYSA-N
XLogP2.40
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.40
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-heptyl-2-hydroxy-6-oxopyridine-3-carbonitrile?
The IUPAC name of 1-heptyl-2-hydroxy-6-oxopyridine-3-carbonitrile (CID 21311098) is 1-heptyl-2-hydroxy-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-heptyl-2-hydroxy-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-heptyl-2-hydroxy-6-oxopyridine-3-carbonitrile is CCCCCCCn1c(O)c(C#N)ccc1=O.
What is the InChIKey of 1-heptyl-2-hydroxy-6-oxopyridine-3-carbonitrile?
The InChIKey is VKRJIRLDIFGKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-2-3-4-5-6-9-15-12(16)8-7-11(10-14)13(15)17/h7-8,17H,2-6,9H2,1H3.
What are the key properties of 1-heptyl-2-hydroxy-6-oxopyridine-3-carbonitrile?
1-heptyl-2-hydroxy-6-oxopyridine-3-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-2-hydroxy-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 21311098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).