(2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one

C8H11NO3 — CID 93498954

IUPAC(2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one
SMILESCC(=O)C1=CC(=O)C[C@@H](CO)N1
InChIInChI=1S/C8H11NO3/c1-5(11)8-3-7(12)2-6(4-10)9-8/h3,6,9-10H,2,4H2,1H3/t6-/m0/s1
InChIKeySIWHSHNFBDSUFB-LURJTMIESA-N
MW169.18 g/mol
LogP-0.62
Rot. Bonds2

About (2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one

(2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one (PubChem CID 93498954) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one.

Molecular Properties

Compound Name(2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one
PubChem CID93498954
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one
SMILESCC(=O)C1=CC(=O)C[C@@H](CO)N1
InChIInChI=1S/C8H11NO3/c1-5(11)8-3-7(12)2-6(4-10)9-8/h3,6,9-10H,2,4H2,1H3/t6-/m0/s1
InChIKeySIWHSHNFBDSUFB-LURJTMIESA-N
XLogP-0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one?
The IUPAC name of (2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one (CID 93498954) is (2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one.
What is the SMILES notation for (2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one?
The canonical SMILES for (2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one is CC(=O)C1=CC(=O)C[C@@H](CO)N1.
What is the InChIKey of (2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one?
The InChIKey is SIWHSHNFBDSUFB-LURJTMIESA-N. The full InChI is InChI=1S/C8H11NO3/c1-5(11)8-3-7(12)2-6(4-10)9-8/h3,6,9-10H,2,4H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one?
(2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one has a molecular weight of 169.18 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-acetyl-2-(hydroxymethyl)-2,3-dihydro-1H-pyridin-4-one is sourced from PubChem (CID 93498954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).