2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile

C13H11N3O4 — CID 107470100

IUPAC2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1-n1c(O)c(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H11N3O4/c1-7-11(17)15-13(19)16(12(7)18)10-8(6-14)4-3-5-9(10)20-2/h3-5,18H,1-2H3,(H,15,17,19)
InChIKeyOXCWNXRKIMZWOK-UHFFFAOYSA-N
MW273.25 g/mol
LogP0.42
Rot. Bonds2

About 2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile

2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile (PubChem CID 107470100) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile.

Molecular Properties

Compound Name2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile
PubChem CID107470100
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC Name2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile
SMILESCOc1cccc(C#N)c1-n1c(O)c(C)c(=O)[nH]c1=O
InChIInChI=1S/C13H11N3O4/c1-7-11(17)15-13(19)16(12(7)18)10-8(6-14)4-3-5-9(10)20-2/h3-5,18H,1-2H3,(H,15,17,19)
InChIKeyOXCWNXRKIMZWOK-UHFFFAOYSA-N
XLogP0.42
TPSA108.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile?
The IUPAC name of 2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile (CID 107470100) is 2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile.
What is the SMILES notation for 2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile?
The canonical SMILES for 2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile is COc1cccc(C#N)c1-n1c(O)c(C)c(=O)[nH]c1=O.
What is the InChIKey of 2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile?
The InChIKey is OXCWNXRKIMZWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-7-11(17)15-13(19)16(12(7)18)10-8(6-14)4-3-5-9(10)20-2/h3-5,18H,1-2H3,(H,15,17,19).
What are the key properties of 2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile?
2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile has a molecular weight of 273.25 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-5-methyl-2,4-dioxopyrimidin-1-yl)-3-methoxybenzonitrile is sourced from PubChem (CID 107470100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).