3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile

C16H10N2O4 — CID 58317133

IUPAC3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cc2cc(=O)oc3c2C(=O)NC(=O)C3)c1
InChIInChI=1S/C16H10N2O4/c17-8-10-3-1-2-9(4-10)5-11-6-14(20)22-12-7-13(19)18-16(21)15(11)12/h1-4,6H,5,7H2,(H,18,19,21)
InChIKeyGWAFHIQSBKIWDR-UHFFFAOYSA-N
MW294.27 g/mol
LogP0.91
Rot. Bonds2

About 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile

3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile (PubChem CID 58317133) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile
PubChem CID58317133
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile
SMILESN#Cc1cccc(Cc2cc(=O)oc3c2C(=O)NC(=O)C3)c1
InChIInChI=1S/C16H10N2O4/c17-8-10-3-1-2-9(4-10)5-11-6-14(20)22-12-7-13(19)18-16(21)15(11)12/h1-4,6H,5,7H2,(H,18,19,21)
InChIKeyGWAFHIQSBKIWDR-UHFFFAOYSA-N
XLogP0.91
TPSA100.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile with MolForge

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Related Compounds

4-[[4-(2-fluorophenyl)phenyl]methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317021
4-[(2-fluorophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317164
4-[(3-fluorophenyl)methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317169
4-[3-(1-phenylcyclopropyl)propyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317011
4-(4-phenylbut-3-ynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317032
4-benzyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317033
4-(naphthalen-1-ylmethyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317112
4-[[4-(4-methylphenyl)phenyl]methyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317129
4-butyl-3-phenyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317137
4-ethyl-3-(2-phenylethynyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317159
4-(2,3-dihydro-1H-inden-2-ylmethyl)-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317207
3-[(2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-5-yl)methyl]benzonitrile
CID 59304627

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile (CID 58317133) is 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile is N#Cc1cccc(Cc2cc(=O)oc3c2C(=O)NC(=O)C3)c1.
What is the InChIKey of 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile?
The InChIKey is GWAFHIQSBKIWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4/c17-8-10-3-1-2-9(4-10)5-11-6-14(20)22-12-7-13(19)18-16(21)15(11)12/h1-4,6H,5,7H2,(H,18,19,21).
What are the key properties of 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile?
3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile has a molecular weight of 294.27 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 58317133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).