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

C8H8N2O3 — CID 89406663

IUPAC1-(hydroxymethyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CO)C(=O)C1
InChIInChI=1S/C8H8N2O3/c1-5-2-7(12)10(4-11)8(13)6(5)3-9/h11H,2,4H2,1H3
InChIKeyDFHBYUQBLAWWQP-UHFFFAOYSA-N
MW180.16 g/mol
LogP-0.46
Rot. Bonds1

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

1-(hydroxymethyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile (PubChem CID 89406663) has the molecular formula C8H8N2O3 and a molecular weight of 180.16 g/mol. Its IUPAC name is 1-(hydroxymethyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile.

Molecular Properties

Compound Name1-(hydroxymethyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
PubChem CID89406663
Molecular FormulaC8H8N2O3
Molecular Weight180.16 g/mol
Exact Mass180.05
IUPAC Name1-(hydroxymethyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile
SMILESCC1=C(C#N)C(=O)N(CO)C(=O)C1
InChIInChI=1S/C8H8N2O3/c1-5-2-7(12)10(4-11)8(13)6(5)3-9/h11H,2,4H2,1H3
InChIKeyDFHBYUQBLAWWQP-UHFFFAOYSA-N
XLogP-0.46
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
The IUPAC name of 1-(hydroxymethyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile (CID 89406663) is 1-(hydroxymethyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile.
What is the SMILES notation for 1-(hydroxymethyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
The canonical SMILES for 1-(hydroxymethyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile is CC1=C(C#N)C(=O)N(CO)C(=O)C1.
What is the InChIKey of 1-(hydroxymethyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
The InChIKey is DFHBYUQBLAWWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O3/c1-5-2-7(12)10(4-11)8(13)6(5)3-9/h11H,2,4H2,1H3.
What are the key properties of 1-(hydroxymethyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile?
1-(hydroxymethyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile has a molecular weight of 180.16 g/mol, XLogP of -0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-4-methyl-2,6-dioxo-3H-pyridine-5-carbonitrile is sourced from PubChem (CID 89406663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).