3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile

C15H9N3O4 — CID 59304627

IUPAC3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)c1
InChIInChI=1S/C15H9N3O4/c16-7-9-3-1-2-8(4-9)5-10-6-11(19)22-14-12(10)13(20)17-15(21)18-14/h1-4,6H,5H2,(H2,17,18,20,21)
InChIKeyIYYULUHLKILKFB-UHFFFAOYSA-N
MW295.25 g/mol
LogP0.63
Rot. Bonds2

About 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile

3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile (PubChem CID 59304627) has the molecular formula C15H9N3O4 and a molecular weight of 295.25 g/mol. Its IUPAC name is 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile
PubChem CID59304627
Molecular FormulaC15H9N3O4
Molecular Weight295.25 g/mol
Exact Mass295.06
IUPAC Name3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)c1
InChIInChI=1S/C15H9N3O4/c16-7-9-3-1-2-8(4-9)5-10-6-11(19)22-14-12(10)13(20)17-15(21)18-14/h1-4,6H,5H2,(H2,17,18,20,21)
InChIKeyIYYULUHLKILKFB-UHFFFAOYSA-N
XLogP0.63
TPSA119.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile (CID 59304627) is 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile is N#Cc1cccc(Cc2cc(=O)oc3[nH]c(=O)[nH]c(=O)c23)c1.
What is the InChIKey of 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile?
The InChIKey is IYYULUHLKILKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O4/c16-7-9-3-1-2-8(4-9)5-10-6-11(19)22-14-12(10)13(20)17-15(21)18-14/h1-4,6H,5H2,(H2,17,18,20,21).
What are the key properties of 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile?
3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile has a molecular weight of 295.25 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile is sourced from PubChem (CID 59304627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).