[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate

C15H10N4O3 — CID 169395905

IUPAC[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1c(C#N)c(N)[nH]c(=O)c1C#N
InChIInChI=1S/C15H10N4O3/c1-8(20)22-12-5-3-2-4-9(12)13-10(6-16)14(18)19-15(21)11(13)7-17/h2-5H,1H3,(H3,18,19,21)
InChIKeyPXLHMNLPSDGGJG-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.29
Rot. Bonds2

About [2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate

[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate (PubChem CID 169395905) has the molecular formula C15H10N4O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is [2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate.

Molecular Properties

Compound Name[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate
PubChem CID169395905
Molecular FormulaC15H10N4O3
Molecular Weight294.27 g/mol
Exact Mass294.08
IUPAC Name[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate
SMILESCC(=O)Oc1ccccc1-c1c(C#N)c(N)[nH]c(=O)c1C#N
InChIInChI=1S/C15H10N4O3/c1-8(20)22-12-5-3-2-4-9(12)13-10(6-16)14(18)19-15(21)11(13)7-17/h2-5H,1H3,(H3,18,19,21)
InChIKeyPXLHMNLPSDGGJG-UHFFFAOYSA-N
XLogP1.29
TPSA132.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate?
The IUPAC name of [2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate (CID 169395905) is [2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate.
What is the SMILES notation for [2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate?
The canonical SMILES for [2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate is CC(=O)Oc1ccccc1-c1c(C#N)c(N)[nH]c(=O)c1C#N.
What is the InChIKey of [2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate?
The InChIKey is PXLHMNLPSDGGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O3/c1-8(20)22-12-5-3-2-4-9(12)13-10(6-16)14(18)19-15(21)11(13)7-17/h2-5H,1H3,(H3,18,19,21).
What are the key properties of [2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate?
[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate has a molecular weight of 294.27 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)phenyl] acetate is sourced from PubChem (CID 169395905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).