1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile

C13H11N3O3 — CID 79873758

IUPAC1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOCc1ccccc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C13H11N3O3/c1-19-8-9-4-2-3-5-11(9)16-7-10(6-14)12(17)15-13(16)18/h2-5,7H,8H2,1H3,(H,15,17,18)
InChIKeyGCZMDSLXACTAHB-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.54
Rot. Bonds3

About 1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile

1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 79873758) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID79873758
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile
SMILESCOCc1ccccc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C13H11N3O3/c1-19-8-9-4-2-3-5-11(9)16-7-10(6-14)12(17)15-13(16)18/h2-5,7H,8H2,1H3,(H,15,17,18)
InChIKeyGCZMDSLXACTAHB-UHFFFAOYSA-N
XLogP0.54
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile (CID 79873758) is 1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile is COCc1ccccc1-n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is GCZMDSLXACTAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-19-8-9-4-2-3-5-11(9)16-7-10(6-14)12(17)15-13(16)18/h2-5,7H,8H2,1H3,(H,15,17,18).
What are the key properties of 1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile?
1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 257.25 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methoxymethyl)phenyl]-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 79873758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).