2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile

C9H9N3O3 — CID 80501578

IUPAC2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile
SMILESCC(=O)c1cn(CC#N)c(=O)n(C)c1=O
InChIInChI=1S/C9H9N3O3/c1-6(13)7-5-12(4-3-10)9(15)11(2)8(7)14/h5H,4H2,1-2H3
InChIKeySYXLPVCUNABKDR-UHFFFAOYSA-N
MW207.19 g/mol
LogP-0.73
Rot. Bonds2

About 2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile

2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile (PubChem CID 80501578) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile
PubChem CID80501578
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Name2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile
SMILESCC(=O)c1cn(CC#N)c(=O)n(C)c1=O
InChIInChI=1S/C9H9N3O3/c1-6(13)7-5-12(4-3-10)9(15)11(2)8(7)14/h5H,4H2,1-2H3
InChIKeySYXLPVCUNABKDR-UHFFFAOYSA-N
XLogP-0.73
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-0.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile?
The IUPAC name of 2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile (CID 80501578) is 2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile?
The canonical SMILES for 2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile is CC(=O)c1cn(CC#N)c(=O)n(C)c1=O.
What is the InChIKey of 2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile?
The InChIKey is SYXLPVCUNABKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-6(13)7-5-12(4-3-10)9(15)11(2)8(7)14/h5H,4H2,1-2H3.
What are the key properties of 2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile?
2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile has a molecular weight of 207.19 g/mol, XLogP of -0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-3-methyl-2,4-dioxopyrimidin-1-yl)acetonitrile is sourced from PubChem (CID 80501578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).