1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile

C13H18N2O3 — CID 67468585

IUPAC1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCCCCCO)C(=O)C1
InChIInChI=1S/C13H18N2O3/c1-10-8-12(17)15(13(18)11(10)9-14)6-4-2-3-5-7-16/h16H,2-8H2,1H3
InChIKeyVHCMBIUAJZNXAA-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.14
Rot. Bonds6

About 1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile

1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile (PubChem CID 67468585) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
PubChem CID67468585
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CCCCCCO)C(=O)C1
InChIInChI=1S/C13H18N2O3/c1-10-8-12(17)15(13(18)11(10)9-14)6-4-2-3-5-7-16/h16H,2-8H2,1H3
InChIKeyVHCMBIUAJZNXAA-UHFFFAOYSA-N
XLogP1.14
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
The IUPAC name of 1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile (CID 67468585) is 1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile.
What is the SMILES notation for 1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
The canonical SMILES for 1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile is CC1=C(C#N)C(=O)N(CCCCCCO)C(=O)C1.
What is the InChIKey of 1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
The InChIKey is VHCMBIUAJZNXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-8-12(17)15(13(18)11(10)9-14)6-4-2-3-5-7-16/h16H,2-8H2,1H3.
What are the key properties of 1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile has a molecular weight of 250.30 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxyhexyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile is sourced from PubChem (CID 67468585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).