1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile

C13H9N3O3 — CID 2766715

IUPAC1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC(=O)c1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H9N3O3/c1-8(17)9-2-4-11(5-3-9)16-7-10(6-14)12(18)15-13(16)19/h2-5,7H,1H3,(H,15,18,19)
InChIKeyNJKLSJSKSFMMGK-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.60
Rot. Bonds2

About 1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile

1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 2766715) has the molecular formula C13H9N3O3 and a molecular weight of 255.23 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID2766715
Molecular FormulaC13H9N3O3
Molecular Weight255.23 g/mol
Exact Mass255.06
IUPAC Name1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCC(=O)c1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C13H9N3O3/c1-8(17)9-2-4-11(5-3-9)16-7-10(6-14)12(18)15-13(16)19/h2-5,7H,1H3,(H,15,18,19)
InChIKeyNJKLSJSKSFMMGK-UHFFFAOYSA-N
XLogP0.60
TPSA95.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 2766715) is 1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile is CC(=O)c1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is NJKLSJSKSFMMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O3/c1-8(17)9-2-4-11(5-3-9)16-7-10(6-14)12(18)15-13(16)19/h2-5,7H,1H3,(H,15,18,19).
What are the key properties of 1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 255.23 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 2766715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).