5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile

C13H11N3O3 — CID 65344387

IUPAC5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(Cn2ccc(=O)[nH]c2=O)cc1C#N
InChIInChI=1S/C13H11N3O3/c1-19-11-3-2-9(6-10(11)7-14)8-16-5-4-12(17)15-13(16)18/h2-6H,8H2,1H3,(H,15,17,18)
InChIKeyYQGWBNCHFLJHDF-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.47
Rot. Bonds3

About 5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile

5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile (PubChem CID 65344387) has the molecular formula C13H11N3O3 and a molecular weight of 257.25 g/mol. Its IUPAC name is 5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
PubChem CID65344387
Molecular FormulaC13H11N3O3
Molecular Weight257.25 g/mol
Exact Mass257.08
IUPAC Name5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(Cn2ccc(=O)[nH]c2=O)cc1C#N
InChIInChI=1S/C13H11N3O3/c1-19-11-3-2-9(6-10(11)7-14)8-16-5-4-12(17)15-13(16)18/h2-6H,8H2,1H3,(H,15,17,18)
InChIKeyYQGWBNCHFLJHDF-UHFFFAOYSA-N
XLogP0.47
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 ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile (CID 65344387) is 5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile is COc1ccc(Cn2ccc(=O)[nH]c2=O)cc1C#N.
What is the InChIKey of 5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is YQGWBNCHFLJHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3/c1-19-11-3-2-9(6-10(11)7-14)8-16-5-4-12(17)15-13(16)18/h2-6H,8H2,1H3,(H,15,17,18).
What are the key properties of 5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile?
5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 257.25 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65344387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).