1-acetylpyrimidin-2-one

C6H6N2O2 — CID 59306227

IUPAC1-acetylpyrimidin-2-one
SMILESCC(=O)n1cccnc1=O
InChIInChI=1S/C6H6N2O2/c1-5(9)8-4-2-3-7-6(8)10/h2-4H,1H3
InChIKeyQLOGLWXYLXLDSV-UHFFFAOYSA-N
MW138.13 g/mol
LogP-0.10
Rot. Bonds

About 1-acetylpyrimidin-2-one

1-acetylpyrimidin-2-one (PubChem CID 59306227) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 1-acetylpyrimidin-2-one.

Molecular Properties

Compound Name1-acetylpyrimidin-2-one
PubChem CID59306227
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name1-acetylpyrimidin-2-one
SMILESCC(=O)n1cccnc1=O
InChIInChI=1S/C6H6N2O2/c1-5(9)8-4-2-3-7-6(8)10/h2-4H,1H3
InChIKeyQLOGLWXYLXLDSV-UHFFFAOYSA-N
XLogP-0.10
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-acetylpyrimidin-2-one?
The IUPAC name of 1-acetylpyrimidin-2-one (CID 59306227) is 1-acetylpyrimidin-2-one.
What is the SMILES notation for 1-acetylpyrimidin-2-one?
The canonical SMILES for 1-acetylpyrimidin-2-one is CC(=O)n1cccnc1=O.
What is the InChIKey of 1-acetylpyrimidin-2-one?
The InChIKey is QLOGLWXYLXLDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c1-5(9)8-4-2-3-7-6(8)10/h2-4H,1H3.
What are the key properties of 1-acetylpyrimidin-2-one?
1-acetylpyrimidin-2-one has a molecular weight of 138.13 g/mol, XLogP of -0.10, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetylpyrimidin-2-one is sourced from PubChem (CID 59306227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).