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

C12H9N3O2 — CID 20519673

IUPAC1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H9N3O2/c1-8-2-4-10(5-3-8)15-7-9(6-13)11(16)14-12(15)17/h2-5,7H,1H3,(H,14,16,17)
InChIKeyWOCQPLYICBQNPA-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.71
Rot. Bonds1

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

1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 20519673) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID20519673
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESCc1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C12H9N3O2/c1-8-2-4-10(5-3-8)15-7-9(6-13)11(16)14-12(15)17/h2-5,7H,1H3,(H,14,16,17)
InChIKeyWOCQPLYICBQNPA-UHFFFAOYSA-N
XLogP0.71
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 20519673) is 1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile is Cc1ccc(-n2cc(C#N)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is WOCQPLYICBQNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-8-2-4-10(5-3-8)15-7-9(6-13)11(16)14-12(15)17/h2-5,7H,1H3,(H,14,16,17).
What are the key properties of 1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 227.22 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 20519673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).