4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile

C19H14N2O5 — CID 58317217

IUPAC4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile
SMILESCCc1cc(=O)oc2c1C(=O)N(CC(=O)c1ccc(C#N)cc1)C(=O)C2
InChIInChI=1S/C19H14N2O5/c1-2-12-7-17(24)26-15-8-16(23)21(19(25)18(12)15)10-14(22)13-5-3-11(9-20)4-6-13/h3-7H,2,8,10H2,1H3
InChIKeyKHSCWVJRMCHFLH-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.48
Rot. Bonds4

About 4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile

4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile (PubChem CID 58317217) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile
PubChem CID58317217
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile
SMILESCCc1cc(=O)oc2c1C(=O)N(CC(=O)c1ccc(C#N)cc1)C(=O)C2
InChIInChI=1S/C19H14N2O5/c1-2-12-7-17(24)26-15-8-16(23)21(19(25)18(12)15)10-14(22)13-5-3-11(9-20)4-6-13/h3-7H,2,8,10H2,1H3
InChIKeyKHSCWVJRMCHFLH-UHFFFAOYSA-N
XLogP1.48
TPSA108.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile with MolForge

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Related Compounds

4-ethyl-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317210
4-ethyl-6-[2-(3-fluorophenyl)-2-oxoethyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317254
4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58187502
4-ethyl-6-phenacyl-8H-pyrano[3,2-c]pyridine-2,5,7-trione
CID 58317109
4-[2-(5-ethyl-2,4,7-trioxo-1H-pyrano[2,3-d]pyrimidin-3-yl)acetyl]benzonitrile
CID 59304665
4-(4-((6-methyl-2-oxo-2H-pyran-4-yl)oxy)piperidine-1-carbonyl)benzonitrile
CID 90628949
4-(3-(4-((6-methyl-2-oxo-2H-pyran-4-yl)oxy)piperidin-1-yl)-3-oxopropyl)benzonitrile
CID 90629063

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile?
The IUPAC name of 4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile (CID 58317217) is 4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile is CCc1cc(=O)oc2c1C(=O)N(CC(=O)c1ccc(C#N)cc1)C(=O)C2.
What is the InChIKey of 4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile?
The InChIKey is KHSCWVJRMCHFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-2-12-7-17(24)26-15-8-16(23)21(19(25)18(12)15)10-14(22)13-5-3-11(9-20)4-6-13/h3-7H,2,8,10H2,1H3.
What are the key properties of 4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile?
4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile has a molecular weight of 350.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-ethyl-2,5,7-trioxo-8H-pyrano[3,2-c]pyridin-6-yl)acetyl]benzonitrile is sourced from PubChem (CID 58317217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).